 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/minusglu/Other Metals/crystal_high_Co_Minus_Glu_re.com
 Output=/home/long/gaussian/Cu_coord output1/minusglu/Other Metals/crystal_high_Co_Minus_Glu_re.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-4325.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      4328.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                28-Apr-2020 
 ******************************************
 %chk=crystal_high_Co_Minus_Glu_re.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                    -1   -4.22381  -2.86039   2.04426 
 C                    0    -3.68248  -3.48993   0.73029 
 C                    0    -2.36173  -2.90593   0.31572 
 C                    0    -2.03081  -1.9623   -0.63966 
 N                    0    -1.15053  -3.19638   0.96404 
 C                    0    -0.15034  -2.44722   0.41931 
 N                    0    -0.65396  -1.66902  -0.56152 
 C                    -1   -2.80913   3.98928   2.20427 
 C                    0    -2.66047   4.13907   0.66527 
 C                    0    -1.53397   3.3192    0.10079 
 C                    0    -1.52576   2.0541   -0.45973 
 N                    0    -0.18436   3.70275   0.12566 
 C                    0     0.58482   2.70612  -0.40755 
 N                    0    -0.20765   1.68269  -0.7784 
 C                    -1    4.387    -0.01265   2.97782 
 C                    0     4.8889   -0.44011   1.5842 
 C                    0     3.81306  -0.46025   0.52991 
 C                    0     2.46216  -0.14199   0.54941 
 N                    0     4.07118  -0.85276  -0.79357 
 C                    0     2.92512  -0.77694  -1.52571 
 N                    0     1.91883  -0.34437  -0.73311 
 H                    0    -5.19466  -3.30158   2.29388 
 H                    0    -4.36015  -1.77808   1.9371 
 H                    0    -3.55089  -3.0406    2.89219 
 H                    0    -4.40431  -3.32235  -0.07634 
 H                    0    -3.59536  -4.57895   0.8466 
 H                    0    -2.68199  -1.48919  -1.35416 
 H                    0    -1.03725  -3.86706   1.71667 
 H                    0     0.87892  -2.48688   0.73287 
 H                    0    -2.99246   2.94512   2.48328 
 H                    0    -3.65646   4.58855   2.55429 
 H                    0    -1.91469   4.33627   2.73651 
 H                    0    -3.59151   3.81842   0.18441 
 H                    0    -2.5265    5.19711   0.4028 
 H                    0    -2.36697   1.39091  -0.58584 
 H                    0     0.16331   4.5941    0.46321 
 H                    0     1.65393   2.76014  -0.52957 
 H                    0     3.97684   1.00476   2.96545 
 H                    0     3.61891  -0.69692   3.35881 
 H                    0     5.21878  -0.02245   3.68903 
 H                    0     5.3417   -1.4403    1.65112 
 H                    0     5.69132   0.23967   1.26194 
 H                    0     1.86489   0.21992   1.36954 
 H                    0     4.97457  -1.14911  -1.14964 
 H                    0     2.85734  -1.03075  -2.57243 
 O                    0    -1.303     0.07326  -2.90062 
 H                    0    -1.22705  -0.42572  -3.73734 
 H                    0    -2.09775   0.65313  -2.89556 
 Co                   0     0.16043  -0.11944  -1.46397 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -4.2238         Frozen                          !
 ! Y1    R(1,-2)                -2.8604         Frozen                          !
 ! Z1    R(1,-3)                 2.0443         Frozen                          !
 ! X8    R(8,-1)                -2.8091         Frozen                          !
 ! Y8    R(8,-2)                 3.9893         Frozen                          !
 ! Z8    R(8,-3)                 2.2043         Frozen                          !
 ! X15   R(15,-1)                4.387          Frozen                          !
 ! Y15   R(15,-2)               -0.0126         Frozen                          !
 ! Z15   R(15,-3)                2.9778         Frozen                          !
 ! R1    R(1,2)                  1.5543         estimate D2E/DX2                !
 ! R2    R(1,22)                 1.0952         estimate D2E/DX2                !
 ! R3    R(1,23)                 1.0961         estimate D2E/DX2                !
 ! R4    R(1,24)                 1.0974         estimate D2E/DX2                !
 ! R5    R(2,3)                  1.5024         estimate D2E/DX2                !
 ! R6    R(2,25)                 1.0953         estimate D2E/DX2                !
 ! R7    R(2,26)                 1.0987         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.383          estimate D2E/DX2                !
 ! R9    R(3,5)                  1.4042         estimate D2E/DX2                !
 ! R10   R(4,7)                  1.4099         estimate D2E/DX2                !
 ! R11   R(4,27)                 1.0763         estimate D2E/DX2                !
 ! R12   R(5,6)                  1.3632         estimate D2E/DX2                !
 ! R13   R(5,28)                 1.0144         estimate D2E/DX2                !
 ! R14   R(6,7)                  1.3495         estimate D2E/DX2                !
 ! R15   R(6,29)                 1.0767         estimate D2E/DX2                !
 ! R16   R(7,49)                 1.9695         estimate D2E/DX2                !
 ! R17   R(8,9)                  1.5534         estimate D2E/DX2                !
 ! R18   R(8,30)                 1.0962         estimate D2E/DX2                !
 ! R19   R(8,31)                 1.0953         estimate D2E/DX2                !
 ! R20   R(8,32)                 1.0971         estimate D2E/DX2                !
 ! R21   R(9,10)                 1.5033         estimate D2E/DX2                !
 ! R22   R(9,33)                 1.0959         estimate D2E/DX2                !
 ! R23   R(9,34)                 1.0983         estimate D2E/DX2                !
 ! R24   R(10,11)                1.3837         estimate D2E/DX2                !
 ! R25   R(10,12)                1.4033         estimate D2E/DX2                !
 ! R26   R(11,14)                1.406          estimate D2E/DX2                !
 ! R27   R(11,35)                1.0786         estimate D2E/DX2                !
 ! R28   R(12,13)                1.3672         estimate D2E/DX2                !
 ! R29   R(12,36)                1.0146         estimate D2E/DX2                !
 ! R30   R(13,14)                1.3465         estimate D2E/DX2                !
 ! R31   R(13,37)                1.0774         estimate D2E/DX2                !
 ! R32   R(14,49)                1.9629         estimate D2E/DX2                !
 ! R33   R(15,16)                1.5417         estimate D2E/DX2                !
 ! R34   R(15,38)                1.097          estimate D2E/DX2                !
 ! R35   R(15,39)                1.097          estimate D2E/DX2                !
 ! R36   R(15,40)                1.0944         estimate D2E/DX2                !
 ! R37   R(16,17)                1.5064         estimate D2E/DX2                !
 ! R38   R(16,41)                1.0999         estimate D2E/DX2                !
 ! R39   R(16,42)                1.0999         estimate D2E/DX2                !
 ! R40   R(17,18)                1.388          estimate D2E/DX2                !
 ! R41   R(17,19)                1.4044         estimate D2E/DX2                !
 ! R42   R(18,21)                1.4075         estimate D2E/DX2                !
 ! R43   R(18,43)                1.0772         estimate D2E/DX2                !
 ! R44   R(19,20)                1.3621         estimate D2E/DX2                !
 ! R45   R(19,44)                1.0153         estimate D2E/DX2                !
 ! R46   R(20,21)                1.352          estimate D2E/DX2                !
 ! R47   R(20,45)                1.0792         estimate D2E/DX2                !
 ! R48   R(21,49)                1.9175         estimate D2E/DX2                !
 ! R49   R(46,47)                0.9772         estimate D2E/DX2                !
 ! R50   R(46,48)                0.9838         estimate D2E/DX2                !
 ! R51   R(46,49)                2.0598         estimate D2E/DX2                !
 ! A1    A(2,1,22)             109.7697         estimate D2E/DX2                !
 ! A2    A(2,1,23)             111.1377         estimate D2E/DX2                !
 ! A3    A(2,1,24)             111.9081         estimate D2E/DX2                !
 ! A4    A(22,1,23)            108.0464         estimate D2E/DX2                !
 ! A5    A(22,1,24)            107.5359         estimate D2E/DX2                !
 ! A6    A(23,1,24)            108.2976         estimate D2E/DX2                !
 ! A7    A(1,2,3)              112.457          estimate D2E/DX2                !
 ! A8    A(1,2,25)             109.333          estimate D2E/DX2                !
 ! A9    A(1,2,26)             109.8523         estimate D2E/DX2                !
 ! A10   A(3,2,25)             108.4595         estimate D2E/DX2                !
 ! A11   A(3,2,26)             110.1696         estimate D2E/DX2                !
 ! A12   A(25,2,26)            106.3717         estimate D2E/DX2                !
 ! A13   A(2,3,4)              131.7725         estimate D2E/DX2                !
 ! A14   A(2,3,5)              123.3981         estimate D2E/DX2                !
 ! A15   A(4,3,5)              104.6964         estimate D2E/DX2                !
 ! A16   A(3,4,7)              109.7132         estimate D2E/DX2                !
 ! A17   A(3,4,27)             127.8613         estimate D2E/DX2                !
 ! A18   A(7,4,27)             122.4251         estimate D2E/DX2                !
 ! A19   A(3,5,6)              109.5538         estimate D2E/DX2                !
 ! A20   A(3,5,28)             125.1443         estimate D2E/DX2                !
 ! A21   A(6,5,28)             125.2999         estimate D2E/DX2                !
 ! A22   A(5,6,7)              109.4821         estimate D2E/DX2                !
 ! A23   A(5,6,29)             124.3857         estimate D2E/DX2                !
 ! A24   A(7,6,29)             126.1315         estimate D2E/DX2                !
 ! A25   A(4,7,6)              106.5446         estimate D2E/DX2                !
 ! A26   A(4,7,49)             122.8252         estimate D2E/DX2                !
 ! A27   A(6,7,49)             129.2286         estimate D2E/DX2                !
 ! A28   A(9,8,30)             111.1004         estimate D2E/DX2                !
 ! A29   A(9,8,31)             109.7485         estimate D2E/DX2                !
 ! A30   A(9,8,32)             111.8448         estimate D2E/DX2                !
 ! A31   A(30,8,31)            108.0862         estimate D2E/DX2                !
 ! A32   A(30,8,32)            108.3074         estimate D2E/DX2                !
 ! A33   A(31,8,32)            107.6157         estimate D2E/DX2                !
 ! A34   A(8,9,10)             113.0263         estimate D2E/DX2                !
 ! A35   A(8,9,33)             108.9784         estimate D2E/DX2                !
 ! A36   A(8,9,34)             109.9576         estimate D2E/DX2                !
 ! A37   A(10,9,33)            108.1987         estimate D2E/DX2                !
 ! A38   A(10,9,34)            110.1359         estimate D2E/DX2                !
 ! A39   A(33,9,34)            106.2984         estimate D2E/DX2                !
 ! A40   A(9,10,11)            130.9335         estimate D2E/DX2                !
 ! A41   A(9,10,12)            124.4015         estimate D2E/DX2                !
 ! A42   A(11,10,12)           104.558          estimate D2E/DX2                !
 ! A43   A(10,11,14)           109.8089         estimate D2E/DX2                !
 ! A44   A(10,11,35)           127.2205         estimate D2E/DX2                !
 ! A45   A(14,11,35)           122.8352         estimate D2E/DX2                !
 ! A46   A(10,12,13)           109.5681         estimate D2E/DX2                !
 ! A47   A(10,12,36)           125.1421         estimate D2E/DX2                !
 ! A48   A(13,12,36)           125.2682         estimate D2E/DX2                !
 ! A49   A(12,13,14)           109.2917         estimate D2E/DX2                !
 ! A50   A(12,13,37)           124.4635         estimate D2E/DX2                !
 ! A51   A(14,13,37)           126.2239         estimate D2E/DX2                !
 ! A52   A(11,14,13)           106.7708         estimate D2E/DX2                !
 ! A53   A(11,14,49)           119.8322         estimate D2E/DX2                !
 ! A54   A(13,14,49)           133.1299         estimate D2E/DX2                !
 ! A55   A(16,15,38)           111.6336         estimate D2E/DX2                !
 ! A56   A(16,15,39)           111.6504         estimate D2E/DX2                !
 ! A57   A(16,15,40)           109.7257         estimate D2E/DX2                !
 ! A58   A(38,15,39)           108.7013         estimate D2E/DX2                !
 ! A59   A(38,15,40)           107.4447         estimate D2E/DX2                !
 ! A60   A(39,15,40)           107.5103         estimate D2E/DX2                !
 ! A61   A(15,16,17)           113.8191         estimate D2E/DX2                !
 ! A62   A(15,16,41)           109.3386         estimate D2E/DX2                !
 ! A63   A(15,16,42)           109.3286         estimate D2E/DX2                !
 ! A64   A(17,16,41)           108.9298         estimate D2E/DX2                !
 ! A65   A(17,16,42)           108.9177         estimate D2E/DX2                !
 ! A66   A(41,16,42)           106.2291         estimate D2E/DX2                !
 ! A67   A(16,17,18)           133.0127         estimate D2E/DX2                !
 ! A68   A(16,17,19)           122.142          estimate D2E/DX2                !
 ! A69   A(18,17,19)           104.8449         estimate D2E/DX2                !
 ! A70   A(17,18,21)           109.2645         estimate D2E/DX2                !
 ! A71   A(17,18,43)           128.8574         estimate D2E/DX2                !
 ! A72   A(21,18,43)           121.8724         estimate D2E/DX2                !
 ! A73   A(17,19,20)           109.6549         estimate D2E/DX2                !
 ! A74   A(17,19,44)           125.1449         estimate D2E/DX2                !
 ! A75   A(20,19,44)           125.2001         estimate D2E/DX2                !
 ! A76   A(19,20,21)           109.2049         estimate D2E/DX2                !
 ! A77   A(19,20,45)           124.1326         estimate D2E/DX2                !
 ! A78   A(21,20,45)           126.6623         estimate D2E/DX2                !
 ! A79   A(18,21,20)           107.0301         estimate D2E/DX2                !
 ! A80   A(18,21,49)           133.1923         estimate D2E/DX2                !
 ! A81   A(20,21,49)           119.7769         estimate D2E/DX2                !
 ! A82   A(47,46,48)           111.6027         estimate D2E/DX2                !
 ! A83   A(47,46,49)           119.6195         estimate D2E/DX2                !
 ! A84   A(48,46,49)           128.718          estimate D2E/DX2                !
 ! A85   A(7,49,14)            118.9972         estimate D2E/DX2                !
 ! A86   A(7,49,21)             96.445          estimate D2E/DX2                !
 ! A87   A(7,49,46)             95.7058         estimate D2E/DX2                !
 ! A88   A(14,49,21)            98.4257         estimate D2E/DX2                !
 ! A89   A(14,49,46)            91.4033         estimate D2E/DX2                !
 ! A90   A(21,49,46)           158.1797         estimate D2E/DX2                !
 ! D1    D(22,1,2,3)           178.8339         estimate D2E/DX2                !
 ! D2    D(22,1,2,25)           58.2962         estimate D2E/DX2                !
 ! D3    D(22,1,2,26)          -58.0798         estimate D2E/DX2                !
 ! D4    D(23,1,2,3)            59.3684         estimate D2E/DX2                !
 ! D5    D(23,1,2,25)          -61.1693         estimate D2E/DX2                !
 ! D6    D(23,1,2,26)         -177.5453         estimate D2E/DX2                !
 ! D7    D(24,1,2,3)           -61.849          estimate D2E/DX2                !
 ! D8    D(24,1,2,25)          177.6133         estimate D2E/DX2                !
 ! D9    D(24,1,2,26)           61.2374         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)           -101.4216         estimate D2E/DX2                !
 ! D11   D(1,2,3,5)             73.7124         estimate D2E/DX2                !
 ! D12   D(25,2,3,4)            19.6179         estimate D2E/DX2                !
 ! D13   D(25,2,3,5)          -165.2481         estimate D2E/DX2                !
 ! D14   D(26,2,3,4)           135.67           estimate D2E/DX2                !
 ! D15   D(26,2,3,5)           -49.196          estimate D2E/DX2                !
 ! D16   D(2,3,4,7)            174.9086         estimate D2E/DX2                !
 ! D17   D(2,3,4,27)            -4.8677         estimate D2E/DX2                !
 ! D18   D(5,3,4,7)             -0.8928         estimate D2E/DX2                !
 ! D19   D(5,3,4,27)           179.3309         estimate D2E/DX2                !
 ! D20   D(2,3,5,6)           -175.8147         estimate D2E/DX2                !
 ! D21   D(2,3,5,28)             4.6803         estimate D2E/DX2                !
 ! D22   D(4,3,5,6)              0.4353         estimate D2E/DX2                !
 ! D23   D(4,3,5,28)          -179.0696         estimate D2E/DX2                !
 ! D24   D(3,4,7,6)              1.0346         estimate D2E/DX2                !
 ! D25   D(3,4,7,49)          -166.5763         estimate D2E/DX2                !
 ! D26   D(27,4,7,6)          -179.1746         estimate D2E/DX2                !
 ! D27   D(27,4,7,49)           13.2145         estimate D2E/DX2                !
 ! D28   D(3,5,6,7)              0.201          estimate D2E/DX2                !
 ! D29   D(3,5,6,29)          -179.5236         estimate D2E/DX2                !
 ! D30   D(28,5,6,7)           179.705          estimate D2E/DX2                !
 ! D31   D(28,5,6,29)           -0.0196         estimate D2E/DX2                !
 ! D32   D(5,6,7,4)             -0.7435         estimate D2E/DX2                !
 ! D33   D(5,6,7,49)           165.7977         estimate D2E/DX2                !
 ! D34   D(29,6,7,4)           178.9751         estimate D2E/DX2                !
 ! D35   D(29,6,7,49)          -14.4837         estimate D2E/DX2                !
 ! D36   D(4,7,49,14)           71.3065         estimate D2E/DX2                !
 ! D37   D(4,7,49,21)          174.6744         estimate D2E/DX2                !
 ! D38   D(4,7,49,46)          -23.4843         estimate D2E/DX2                !
 ! D39   D(6,7,49,14)          -93.2967         estimate D2E/DX2                !
 ! D40   D(6,7,49,21)           10.0712         estimate D2E/DX2                !
 ! D41   D(6,7,49,46)          171.9126         estimate D2E/DX2                !
 ! D42   D(30,8,9,10)          -59.2188         estimate D2E/DX2                !
 ! D43   D(30,8,9,33)           61.114          estimate D2E/DX2                !
 ! D44   D(30,8,9,34)          177.2572         estimate D2E/DX2                !
 ! D45   D(31,8,9,10)         -178.6966         estimate D2E/DX2                !
 ! D46   D(31,8,9,33)          -58.3637         estimate D2E/DX2                !
 ! D47   D(31,8,9,34)           57.7795         estimate D2E/DX2                !
 ! D48   D(32,8,9,10)           61.9408         estimate D2E/DX2                !
 ! D49   D(32,8,9,33)         -177.7263         estimate D2E/DX2                !
 ! D50   D(32,8,9,34)          -61.5831         estimate D2E/DX2                !
 ! D51   D(8,9,10,11)           94.7401         estimate D2E/DX2                !
 ! D52   D(8,9,10,12)          -80.8956         estimate D2E/DX2                !
 ! D53   D(33,9,10,11)         -26.037          estimate D2E/DX2                !
 ! D54   D(33,9,10,12)         158.3274         estimate D2E/DX2                !
 ! D55   D(34,9,10,11)        -141.8344         estimate D2E/DX2                !
 ! D56   D(34,9,10,12)          42.53           estimate D2E/DX2                !
 ! D57   D(9,10,11,14)        -176.7911         estimate D2E/DX2                !
 ! D58   D(9,10,11,35)          -0.9612         estimate D2E/DX2                !
 ! D59   D(12,10,11,14)         -0.5106         estimate D2E/DX2                !
 ! D60   D(12,10,11,35)        175.3193         estimate D2E/DX2                !
 ! D61   D(9,10,12,13)         176.9921         estimate D2E/DX2                !
 ! D62   D(9,10,12,36)          -4.628          estimate D2E/DX2                !
 ! D63   D(11,10,12,13)          0.3973         estimate D2E/DX2                !
 ! D64   D(11,10,12,36)        178.7773         estimate D2E/DX2                !
 ! D65   D(10,11,14,13)          0.4447         estimate D2E/DX2                !
 ! D66   D(10,11,14,49)        175.2637         estimate D2E/DX2                !
 ! D67   D(35,11,14,13)       -175.6035         estimate D2E/DX2                !
 ! D68   D(35,11,14,49)         -0.7846         estimate D2E/DX2                !
 ! D69   D(10,12,13,14)         -0.1354         estimate D2E/DX2                !
 ! D70   D(10,12,13,37)        178.2914         estimate D2E/DX2                !
 ! D71   D(36,12,13,14)       -178.5128         estimate D2E/DX2                !
 ! D72   D(36,12,13,37)         -0.086          estimate D2E/DX2                !
 ! D73   D(12,13,14,11)         -0.1842         estimate D2E/DX2                !
 ! D74   D(12,13,14,49)       -174.0223         estimate D2E/DX2                !
 ! D75   D(37,13,14,11)       -178.5764         estimate D2E/DX2                !
 ! D76   D(37,13,14,49)          7.5856         estimate D2E/DX2                !
 ! D77   D(11,14,49,7)         -46.2362         estimate D2E/DX2                !
 ! D78   D(11,14,49,21)       -148.4662         estimate D2E/DX2                !
 ! D79   D(11,14,49,46)         51.0763         estimate D2E/DX2                !
 ! D80   D(13,14,49,7)         126.9598         estimate D2E/DX2                !
 ! D81   D(13,14,49,21)         24.7298         estimate D2E/DX2                !
 ! D82   D(13,14,49,46)       -135.7277         estimate D2E/DX2                !
 ! D83   D(38,15,16,17)        -61.0682         estimate D2E/DX2                !
 ! D84   D(38,15,16,41)        176.8759         estimate D2E/DX2                !
 ! D85   D(38,15,16,42)         60.9645         estimate D2E/DX2                !
 ! D86   D(39,15,16,17)         60.8388         estimate D2E/DX2                !
 ! D87   D(39,15,16,41)        -61.2171         estimate D2E/DX2                !
 ! D88   D(39,15,16,42)       -177.1284         estimate D2E/DX2                !
 ! D89   D(40,15,16,17)        179.9315         estimate D2E/DX2                !
 ! D90   D(40,15,16,41)         57.8756         estimate D2E/DX2                !
 ! D91   D(40,15,16,42)        -58.0358         estimate D2E/DX2                !
 ! D92   D(15,16,17,18)          1.7408         estimate D2E/DX2                !
 ! D93   D(15,16,17,19)       -178.5241         estimate D2E/DX2                !
 ! D94   D(41,16,17,18)        124.0222         estimate D2E/DX2                !
 ! D95   D(41,16,17,19)        -56.2427         estimate D2E/DX2                !
 ! D96   D(42,16,17,18)       -120.5187         estimate D2E/DX2                !
 ! D97   D(42,16,17,19)         59.2164         estimate D2E/DX2                !
 ! D98   D(16,17,18,21)       -179.9841         estimate D2E/DX2                !
 ! D99   D(16,17,18,43)          0.882          estimate D2E/DX2                !
 ! D100  D(19,17,18,21)          0.248          estimate D2E/DX2                !
 ! D101  D(19,17,18,43)       -178.886          estimate D2E/DX2                !
 ! D102  D(16,17,19,20)        179.9459         estimate D2E/DX2                !
 ! D103  D(16,17,19,44)          0.0247         estimate D2E/DX2                !
 ! D104  D(18,17,19,20)         -0.2545         estimate D2E/DX2                !
 ! D105  D(18,17,19,44)        179.8243         estimate D2E/DX2                !
 ! D106  D(17,18,21,20)         -0.1559         estimate D2E/DX2                !
 ! D107  D(17,18,21,49)       -179.8337         estimate D2E/DX2                !
 ! D108  D(43,18,21,20)        179.05           estimate D2E/DX2                !
 ! D109  D(43,18,21,49)         -0.6279         estimate D2E/DX2                !
 ! D110  D(17,19,20,21)          0.1667         estimate D2E/DX2                !
 ! D111  D(17,19,20,45)       -179.6849         estimate D2E/DX2                !
 ! D112  D(44,19,20,21)       -179.9122         estimate D2E/DX2                !
 ! D113  D(44,19,20,45)          0.2363         estimate D2E/DX2                !
 ! D114  D(19,20,21,18)         -0.0075         estimate D2E/DX2                !
 ! D115  D(19,20,21,49)        179.7219         estimate D2E/DX2                !
 ! D116  D(45,20,21,18)        179.8394         estimate D2E/DX2                !
 ! D117  D(45,20,21,49)         -0.4312         estimate D2E/DX2                !
 ! D118  D(18,21,49,7)         -72.188          estimate D2E/DX2                !
 ! D119  D(18,21,49,14)         48.4696         estimate D2E/DX2                !
 ! D120  D(18,21,49,46)        164.3544         estimate D2E/DX2                !
 ! D121  D(20,21,49,7)         108.1669         estimate D2E/DX2                !
 ! D122  D(20,21,49,14)       -131.1756         estimate D2E/DX2                !
 ! D123  D(20,21,49,46)        -15.2907         estimate D2E/DX2                !
 ! D124  D(47,46,49,7)         -88.2506         estimate D2E/DX2                !
 ! D125  D(47,46,49,14)        152.4237         estimate D2E/DX2                !
 ! D126  D(47,46,49,21)         35.3258         estimate D2E/DX2                !
 ! D127  D(48,46,49,7)          94.8147         estimate D2E/DX2                !
 ! D128  D(48,46,49,14)        -24.511          estimate D2E/DX2                !
 ! D129  D(48,46,49,21)       -141.6089         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    289 maximum allowed number of steps=    294.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.223813   -2.860386    2.044255
      2          6           0       -3.682480   -3.489935    0.730292
      3          6           0       -2.361727   -2.905927    0.315716
      4          6           0       -2.030807   -1.962301   -0.639659
      5          7           0       -1.150533   -3.196384    0.964043
      6          6           0       -0.150336   -2.447218    0.419308
      7          7           0       -0.653957   -1.669022   -0.561521
      8          6           0       -2.809134    3.989282    2.204274
      9          6           0       -2.660465    4.139066    0.665271
     10          6           0       -1.533970    3.319205    0.100790
     11          6           0       -1.525758    2.054103   -0.459728
     12          7           0       -0.184359    3.702749    0.125662
     13          6           0        0.584815    2.706117   -0.407550
     14          7           0       -0.207649    1.682687   -0.778397
     15          6           0        4.386995   -0.012645    2.977823
     16          6           0        4.888897   -0.440114    1.584203
     17          6           0        3.813061   -0.460250    0.529909
     18          6           0        2.462161   -0.141988    0.549412
     19          7           0        4.071178   -0.852756   -0.793572
     20          6           0        2.925124   -0.776943   -1.525709
     21          7           0        1.918832   -0.344371   -0.733109
     22          1           0       -5.194662   -3.301582    2.293876
     23          1           0       -4.360149   -1.778080    1.937101
     24          1           0       -3.550891   -3.040596    2.892191
     25          1           0       -4.404310   -3.322349   -0.076335
     26          1           0       -3.595364   -4.578950    0.846601
     27          1           0       -2.681991   -1.489186   -1.354157
     28          1           0       -1.037245   -3.867065    1.716674
     29          1           0        0.878916   -2.486876    0.732871
     30          1           0       -2.992461    2.945125    2.483280
     31          1           0       -3.656460    4.588555    2.554290
     32          1           0       -1.914690    4.336270    2.736506
     33          1           0       -3.591509    3.818418    0.184406
     34          1           0       -2.526497    5.197109    0.402798
     35          1           0       -2.366969    1.390914   -0.585841
     36          1           0        0.163314    4.594100    0.463213
     37          1           0        1.653931    2.760137   -0.529566
     38          1           0        3.976836    1.004762    2.965454
     39          1           0        3.618907   -0.696916    3.358808
     40          1           0        5.218784   -0.022447    3.689031
     41          1           0        5.341700   -1.440303    1.651117
     42          1           0        5.691324    0.239666    1.261939
     43          1           0        1.864888    0.219916    1.369536
     44          1           0        4.974573   -1.149113   -1.149644
     45          1           0        2.857341   -1.030753   -2.572433
     46          8           0       -1.302999    0.073257   -2.900625
     47          1           0       -1.227049   -0.425718   -3.737340
     48          1           0       -2.097751    0.653127   -2.895563
     49         27           0        0.160426   -0.119442   -1.463970
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554308   0.000000
     3  C    2.541119   1.502440   0.000000
     4  C    3.580395   2.634094   1.382996   0.000000
     5  N    3.274875   2.559603   1.404167   2.206740   0.000000
     6  C    4.405040   3.695945   2.260839   2.211950   1.363224
     7  N    4.577477   3.762507   2.283848   1.409906   2.215123
     8  C    6.996061   7.672942   7.163151   6.641919   7.478163
     9  C    7.303286   7.697428   7.059983   6.271044   7.495198
    10  C    7.014247   7.167757   6.283601   5.356250   6.583702
    11  C    6.140166   6.066626   5.089406   4.052031   5.453030
    12  N    7.941847   8.021042   6.960721   6.007319   7.016723
    13  C    7.753723   7.608913   6.379676   5.356257   6.303350
    14  N    6.688532   6.411443   5.185799   4.077878   5.265972
    15  C    9.117412   9.069695   7.810451   7.620729   6.697441
    16  C    9.439854   9.137783   7.762786   7.425962   6.667558
    17  C    8.523218   8.087167   6.644940   6.146124   5.684379
    18  C    7.370650   6.999862   5.564518   4.991411   4.748979
    19  N    8.993927   8.330431   6.843120   6.203950   5.987325
    20  C    8.257886   7.490681   5.989509   5.172176   5.353834
    21  N    7.195567   6.588688   5.097528   4.269201   4.520543
    22  H    1.095222   2.183338   3.477812   4.517663   4.258463
    23  H    1.096110   2.201379   2.809737   3.478429   3.641438
    24  H    1.097404   2.212020   2.840857   3.993412   3.082814
    25  H    2.177818   1.095340   2.121145   2.792952   3.418380
    26  H    2.186958   1.098668   2.145392   3.391705   2.811136
    27  H    3.975754   3.057597   2.213188   1.076284   3.260972
    28  H    3.357816   2.848235   2.154234   3.188667   1.014446
    29  H    5.281769   4.670382   3.294145   3.259678   2.162292
    30  H    5.950876   6.705154   6.271440   5.895792   6.589303
    31  H    7.487907   8.281886   7.928102   7.467113   8.331496
    32  H    7.589672   8.270396   7.649149   7.147305   7.776017
    33  H    6.961701   7.329276   6.837135   6.044137   7.468176
    34  H    8.396338   8.769736   8.105179   7.251867   8.524025
    35  H    5.332807   5.223548   4.390407   3.370453   4.992510
    36  H    8.792949   8.956175   7.915048   7.001206   7.916354
    37  H    8.530106   8.314320   6.996020   5.990896   6.751002
    38  H    9.112553   9.157695   7.905187   7.608684   6.924247
    39  H    8.241171   8.247442   7.064568   7.036206   5.893199
    40  H    9.996090  10.000505   8.783955   8.663553   7.620212
    41  H    9.678339   9.299717   7.954504   7.737829   6.760546
    42  H   10.417883  10.102513   8.697225   8.252032   7.661996
    43  H    6.856806   6.704097   5.361502   4.896466   4.574745
    44  H    9.886342   9.162869   7.684723   7.070835   6.795286
    45  H    8.648937   7.728184   6.252708   5.338294   5.767120
    46  O    6.448973   5.616210   4.510132   3.128125   5.064529
    47  H    6.952342   5.947966   4.885304   3.550034   5.457604
    48  H    6.423918   5.729149   4.800923   3.454570   5.532858
    49  Co   6.248358   5.562637   4.158490   2.979450   4.132969
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349537   0.000000
     8  C    7.189147   6.656637   0.000000
     9  C    7.052686   6.266177   1.553406   0.000000
    10  C    5.938647   5.108374   2.549450   1.503264   0.000000
    11  C    4.788150   3.825187   3.533961   2.626833   1.383738
    12  N    6.157067   5.435868   3.360383   2.571508   1.403273
    13  C    5.270769   4.549737   4.470686   3.706228   2.263523
    14  N    4.300453   3.388241   4.580877   3.759559   2.282606
    15  C    5.749828   6.378224   8.270313   8.500076   7.378101
    16  C    5.547911   6.069396   8.903017   8.877285   7.588558
    17  C    4.434951   4.754639   8.152012   7.942202   6.561949
    18  C    3.486567   3.643650   6.898733   6.676986   5.305675
    19  N    4.672747   4.800732   8.931467   8.506558   7.044347
    20  C    4.003919   3.812516   8.337349   7.756697   6.269565
    21  N    3.167253   2.898859   7.054249   6.559469   5.102844
    22  H    5.448776   5.606831   7.671731   8.027313   7.876872
    23  H    4.524817   4.471115   5.978251   6.286421   6.110780
    24  H    4.246294   4.711854   7.102296   7.569648   7.232354
    25  H    4.371248   4.127232   7.823408   7.698291   7.237435
    26  H    4.073706   4.370626   8.710685   8.769876   8.196733
    27  H    3.236090   2.184842   6.533927   5.979613   5.153197
    28  H    2.117955   3.188805   8.068428   8.236408   7.382431
    29  H    1.076687   2.166572   7.596536   7.512316   6.319186
    30  H    6.435449   6.002480   1.096228   2.200199   2.818402
    31  H    8.145744   7.607928   1.095262   2.182301   3.483658
    32  H    7.382280   6.966345   1.097134   2.210223   2.850679
    33  H    7.152275   6.268781   2.172825   1.095850   2.118884
    34  H    8.005132   7.181927   2.187247   1.098315   2.145424
    35  H    4.544781   3.506880   3.838199   3.033770   2.209899
    36  H    7.048437   6.398805   3.497506   2.867335   2.153481
    37  H    5.592163   4.994478   5.376210   4.684346   3.297366
    38  H    5.952527   6.405694   7.452258   7.692104   6.628117
    39  H    5.090325   5.879739   8.038228   8.370924   7.300414
    40  H    6.737808   7.434210   9.096480   9.409776   8.345166
    41  H    5.717840   6.394996   9.809306   9.804891   8.504779
    42  H    6.484933   6.872458   9.338383   9.236542   7.939565
    43  H    3.475294   3.693460   6.062292   6.027814   4.771535
    44  H    5.514652   5.683004   9.911507   9.463222   7.993159
    45  H    4.472473   4.096384   8.951347   8.225323   6.734379
    46  O    4.324740   2.988009   6.607850   5.575763   4.426964
    47  H    4.745893   3.458333   7.569545   6.501917   5.371210
    48  H    4.938921   3.595090   6.135498   5.014774   4.050179
    49  Co   3.010291   1.969475   6.257469   5.534075   4.140500
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204556   0.000000
    13  C    2.209608   1.367193   0.000000
    14  N    1.406027   2.213259   1.346453   0.000000
    15  C    7.144848   6.544941   5.771395   6.172041   0.000000
    16  C    7.179594   6.710333   5.691307   6.005242   1.541691
    17  C    5.983673   5.785615   4.618039   4.740248   2.553827
    18  C    4.663119   4.686751   3.542867   3.495768   3.101435
    19  N    6.315614   6.301365   4.996931   4.973636   3.876718
    20  C    5.381588   5.697679   4.342699   4.052471   4.796146
    21  N    4.206259   4.641128   3.345305   2.938185   4.469103
    22  H    7.051705   8.880593   8.763134   7.691040  10.153474
    23  H    5.335184   7.124466   7.075174   6.049305   8.984008
    24  H    6.425922   8.028693   7.811342   6.852728   8.496225
    25  H    6.110588   8.197608   7.832208   6.569265   9.877705
    26  H    7.070160   8.985613   8.492291   7.302420   9.439879
    27  H    3.832985   5.948463   5.400801   4.063821   8.421210
    28  H    6.327369   7.782083   7.095783   6.141120   6.772697
    29  H    5.274963   6.309572   5.324869   4.566158   4.844403
    30  H    3.406821   3.744034   4.605532   4.470734   7.965509
    31  H    4.477459   4.328784   5.504951   5.607599   9.276184
    32  H    3.946577   3.195607   4.334745   4.723350   7.660452
    33  H    2.791960   3.409619   4.362259   4.115683   9.280989
    34  H    3.409386   2.792048   4.067182   4.373036   9.031538
    35  H    1.078592   3.258006   3.236445   2.187435   7.764387
    36  H    3.186906   1.014556   2.121407   3.186775   6.736828
    37  H    3.257881   2.167291   1.077411   2.165247   5.240204
    38  H    6.565937   5.714814   5.077162   5.655609   1.097042
    39  H    6.972582   6.653955   5.913696   6.117311   1.096967
    40  H    8.186154   7.467840   6.760230   7.232673   1.094434
    41  H    7.989275   7.701644   6.637685   6.815487   2.170211
    42  H    7.638232   6.914312   5.911599   6.406493   2.170067
    43  H    4.266958   4.228091   3.313279   3.323962   3.000283
    44  H    7.279484   7.195940   5.889268   5.917122   4.321203
    45  H    5.761199   6.240007   4.880091   4.469394   5.846514
    46  O    3.151404   4.856231   4.087936   2.879915   8.181660
    47  H    4.120860   5.749281   4.917189   3.773579   8.762508
    48  H    2.867613   4.699900   4.195371   3.019085   8.774500
    49  Co   2.928484   4.153907   3.046295   1.962946   6.132277
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506441   0.000000
    18  C    2.654943   1.388021   0.000000
    19  N    2.548087   1.404381   2.213082   0.000000
    20  C    3.693428   2.261480   2.218925   1.362062   0.000000
    21  N    3.768340   2.279637   1.407488   2.212398   1.352020
    22  H   10.505703   9.608528   8.464816  10.069005   9.321693
    23  H    9.351981   8.397513   7.151670   8.910672   8.128256
    24  H    8.927674   8.152689   7.074413   8.744565   8.159702
    25  H    9.870581   8.722633   7.593067   8.857043   7.893059
    26  H    9.468723   8.482261   7.514557   8.680470   7.912009
    27  H    8.188581   6.840622   5.648080   6.806217   5.654773
    28  H    6.846949   6.044855   5.242570   6.440759   5.980157
    29  H    4.581915   3.571780   2.835280   3.897551   3.494570
    30  H    8.624615   7.856676   6.559193   8.663524   8.058759
    31  H    9.962515   9.240254   7.989687  10.026586   9.420839
    32  H    8.392284   7.789917   6.632872   8.672834   8.230141
    33  H    9.592278   8.558857   7.243270   9.027352   8.155265
    34  H    9.389466   8.497757   7.308500   9.031140   8.314362
    35  H    7.791620   6.547097   5.192213   6.821066   5.795619
    36  H    6.995074   6.234706   5.265231   6.820495   6.358578
    37  H    5.017432   4.019355   3.199962   4.354971   3.888337
    38  H    2.197129   2.846922   3.073522   4.193990   4.944807
    39  H    2.197281   2.845413   3.088481   4.179843   4.934191
    40  H    2.171076   3.485366   4.179769   4.701078   5.746621
    41  H    1.099948   2.134092   3.345313   2.817080   4.046246
    42  H    1.099929   2.133921   3.328791   2.836086   4.056641
    43  H    3.102636   2.227775   1.077179   3.270685   3.240413
    44  H    2.825586   2.155120   3.195826   1.015253   2.116643
    45  H    4.664086   3.295968   3.269860   2.160887   1.079187
    46  O    7.662689   6.182820   5.111312   5.846277   4.526617
    47  H    8.107023   6.604038   5.662774   6.076129   4.717543
    48  H    8.371185   6.921790   5.769997   6.688927   5.399156
    49  Co   5.634947   4.175338   3.058136   4.034993   2.842477
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.277049   0.000000
    23  H    6.972170   1.773347   0.000000
    24  H    7.094385   1.768638   1.777932   0.000000
    25  H    7.020102   2.498597   2.537842   3.101589   0.000000
    26  H    7.129763   2.506796   3.101445   2.559873   1.756488
    27  H    4.781619   4.786067   3.705679   4.603622   2.821294
    28  H    5.210490   4.235215   3.931175   2.895394   3.853404
    29  H    2.796578   6.323673   5.422211   4.959079   5.409742
    30  H    6.729542   6.626229   4.947479   6.025604   6.915647
    31  H    8.137851   8.042894   6.435071   7.637359   8.370297
    32  H    6.974418   8.324117   6.633596   7.557747   8.530224
    33  H    6.966671   7.596997   5.914688   7.374267   7.191605
    34  H    7.194389   9.106208   7.373576   8.666385   8.737100
    35  H    4.626121   6.189356   4.514480   5.756444   5.159961
    36  H    5.376014   9.716019   7.952279   8.830845   9.155570
    37  H    3.122430   9.571807   7.927737   8.511585   8.596763
    38  H    4.442398  10.154408   8.849127   8.546166   9.910600
    39  H    4.445033   9.251884   8.176521   7.557550   9.114006
    40  H    5.527082  11.006318   9.894820   9.308672  10.847639
    41  H    4.312960  10.718789   9.711939   9.120273  10.075262
    42  H    4.307320  11.493912  10.274203   9.941648  10.788918
    43  H    2.177716   7.943085   6.562408   6.502313   7.344456
    44  H    3.187266  10.950082   9.851936   9.622768   9.687022
    45  H    2.176013   9.678449   8.543217   8.658349   8.013332
    46  O    3.905475   7.315560   6.014749   6.950238   5.396747
    47  H    4.350700   7.770979   6.621517   7.495900   5.646983
    48  H    4.669492   7.222247   5.863775   7.018070   5.391908
    49  Co   1.917484   7.274915   5.895250   6.425197   5.746387
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.901825   0.000000
    28  H    2.794241   4.217760   0.000000
    29  H    4.940536   4.246308   2.558216   0.000000
    30  H    7.723595   5.872430   7.128568   6.896240   0.000000
    31  H    9.325400   7.291398   8.891535   8.599356   1.773922
    32  H    9.267014   7.159484   8.312921   7.640295   1.777920
    33  H    8.423438   5.600452   8.242497   7.748693   2.531071
    34  H    9.844327   6.915028   9.279191   8.411267   3.101123
    35  H    6.261000   2.997419   5.892035   5.226090   3.496615
    36  H    9.920660   6.957367   8.637350   7.122150   4.093740
    37  H    9.127494   6.126737   7.497188   5.452112   5.540796
    38  H    9.643941   8.319783   7.101772   5.174270   7.250420
    39  H    8.568960   7.908289   5.867384   4.196075   7.598762
    40  H   10.321354   9.487218   7.603235   5.800581   8.813901
    41  H    9.506286   8.568178   6.825278   4.674926   9.454243
    42  H   10.470632   8.941212   7.895927   5.556366   9.177107
    43  H    7.288137   5.568989   5.024569   2.950289   5.679878
    44  H    9.444184   7.666840   7.193400   4.701901   9.666155
    45  H    8.118923   5.690215   6.450497   4.118190   8.694137
    46  O    6.398412   2.595074   6.075871   4.951497   6.331535
    47  H    6.623502   2.987872   6.451757   5.354087   7.292145
    48  H    6.604641   2.703105   6.544429   5.646743   5.914872
    49  Co   6.271517   3.157149   5.059209   3.308637   5.908726
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769354   0.000000
    33  H    2.492725   3.097274   0.000000
    34  H    2.505209   2.561552   1.755771   0.000000
    35  H    4.663488   4.462922   2.825873   3.935731   0.000000
    36  H    4.354688   3.090702   3.844230   2.757237   4.214647
    37  H    6.407303   5.087876   5.398552   4.927892   4.248009
    38  H    8.442739   6.772107   8.539949   8.150848   7.280431
    39  H    9.028533   7.506058   9.080482   9.013519   7.466592
    40  H   10.065730   8.413808  10.230146   9.901135   8.821324
    41  H   10.868750   9.338204  10.469365  10.369285   8.511366
    42  H   10.390576   8.764014  10.006974   9.635712   8.347200
    43  H    7.139602   5.753102   6.642741   6.707555   4.806594
    44  H   11.006121   9.625670   9.991687   9.947395   7.788957
    45  H   10.014465   8.930960   8.526563   8.753512   6.091340
    46  O    7.462090   7.093990   5.364786   6.217991   2.868183
    47  H    8.404141   8.065982   6.243674   7.102499   3.812023
    48  H    6.900584   6.731958   4.662251   5.631232   2.439595
    49  Co   7.271882   6.465560   5.683388   6.242603   3.072460
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563391   0.000000
    38  H    5.804094   4.548889   0.000000
    39  H    6.951291   5.561636   1.782849   0.000000
    40  H    7.568103   6.184457   1.766680   1.767361   0.000000
    41  H    8.039951   5.999892   3.093328   2.537095   2.485662
    42  H    7.082228   5.085548   2.535114   3.093373   2.486518
    43  H    4.780195   3.178649   2.761026   2.806130   4.085023
    44  H    7.663812   5.166565   4.750651   4.729530   4.974112
    45  H    6.936274   4.471280   6.005396   5.989244   6.767498
    46  O    5.822671   4.645932   7.947027   7.999926   9.271805
    47  H    6.691512   5.360927   8.605472   8.597218   9.841869
    48  H    5.650226   4.910454   8.448419   8.580207   9.866355
    49  Co   5.092300   3.375743   5.953874   5.962697   7.221483
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759543   0.000000
    43  H    3.863139   3.827999   0.000000
    44  H    2.839689   2.873703   4.229734   0.000000
    45  H    4.917128   4.934352   4.253029   2.553627   0.000000
    46  O    8.195196   8.140957   5.318956   6.630840   4.316825
    47  H    8.556478   8.561507   6.004757   6.758667   4.290141
    48  H    8.966615   8.838861   5.837915   7.504271   5.243358
    49  Co   6.188218   6.176598   3.324021   4.933056   3.054919
                   46         47         48         49
    46  O    0.000000
    47  H    0.977158   0.000000
    48  H    0.983823   1.621919   0.000000
    49  Co   2.059787   2.680877   2.783107   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.223813   -2.860386    2.044255
      2          6           0       -3.682480   -3.489935    0.730292
      3          6           0       -2.361727   -2.905927    0.315716
      4          6           0       -2.030807   -1.962301   -0.639659
      5          7           0       -1.150533   -3.196384    0.964043
      6          6           0       -0.150336   -2.447218    0.419308
      7          7           0       -0.653957   -1.669022   -0.561521
      8          6           0       -2.809134    3.989282    2.204274
      9          6           0       -2.660465    4.139066    0.665271
     10          6           0       -1.533970    3.319205    0.100790
     11          6           0       -1.525758    2.054103   -0.459728
     12          7           0       -0.184359    3.702749    0.125662
     13          6           0        0.584815    2.706117   -0.407550
     14          7           0       -0.207649    1.682687   -0.778397
     15          6           0        4.386995   -0.012645    2.977823
     16          6           0        4.888897   -0.440114    1.584203
     17          6           0        3.813061   -0.460250    0.529909
     18          6           0        2.462161   -0.141988    0.549412
     19          7           0        4.071178   -0.852756   -0.793572
     20          6           0        2.925124   -0.776943   -1.525709
     21          7           0        1.918832   -0.344371   -0.733109
     22          1           0       -5.194662   -3.301582    2.293876
     23          1           0       -4.360149   -1.778080    1.937101
     24          1           0       -3.550891   -3.040596    2.892191
     25          1           0       -4.404310   -3.322349   -0.076335
     26          1           0       -3.595364   -4.578950    0.846601
     27          1           0       -2.681991   -1.489186   -1.354157
     28          1           0       -1.037245   -3.867065    1.716674
     29          1           0        0.878916   -2.486876    0.732871
     30          1           0       -2.992461    2.945125    2.483280
     31          1           0       -3.656460    4.588555    2.554290
     32          1           0       -1.914690    4.336270    2.736506
     33          1           0       -3.591509    3.818418    0.184406
     34          1           0       -2.526497    5.197109    0.402798
     35          1           0       -2.366969    1.390914   -0.585841
     36          1           0        0.163314    4.594100    0.463213
     37          1           0        1.653931    2.760137   -0.529566
     38          1           0        3.976836    1.004762    2.965454
     39          1           0        3.618907   -0.696916    3.358808
     40          1           0        5.218784   -0.022447    3.689031
     41          1           0        5.341700   -1.440303    1.651117
     42          1           0        5.691324    0.239666    1.261939
     43          1           0        1.864888    0.219916    1.369536
     44          1           0        4.974573   -1.149113   -1.149644
     45          1           0        2.857341   -1.030753   -2.572433
     46          8           0       -1.302999    0.073257   -2.900625
     47          1           0       -1.227049   -0.425718   -3.737340
     48          1           0       -2.097751    0.653127   -2.895563
     49         27           0        0.160426   -0.119442   -1.463970
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2022355      0.1698416      0.1253493
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2193.2917139864 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52472.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.60D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did     2 forward-backward iterations
 EnCoef did     3 forward-backward iterations
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Restarting incremental Fock formation.
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1135.52430259     A.U. after   66 cycles
            NFock= 66  Conv=0.32D-08     -V/T= 2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.8295 S= 0.5390
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.8295,   after     0.7503

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.44321 -14.63150 -14.62188 -14.62000 -14.61005
 Alpha  occ. eigenvalues --  -14.59599 -14.59368 -10.51035 -10.49842 -10.49638
 Alpha  occ. eigenvalues --  -10.47450 -10.46489 -10.46066 -10.45292 -10.44379
 Alpha  occ. eigenvalues --  -10.43954 -10.40272 -10.39516 -10.39230 -10.36343
 Alpha  occ. eigenvalues --  -10.35744 -10.35694  -4.03133  -2.75034  -2.71436
 Alpha  occ. eigenvalues --   -2.70662  -1.30813  -1.27598  -1.26483  -1.26219
 Alpha  occ. eigenvalues --   -1.13558  -1.12399  -1.12077  -1.02192  -1.01277
 Alpha  occ. eigenvalues --   -1.00984  -0.95195  -0.94293  -0.94056  -0.86986
 Alpha  occ. eigenvalues --   -0.86511  -0.86128  -0.86010  -0.84256  -0.83806
 Alpha  occ. eigenvalues --   -0.83646  -0.82449  -0.82322  -0.82191  -0.77801
 Alpha  occ. eigenvalues --   -0.76584  -0.76413  -0.72308  -0.70019  -0.69668
 Alpha  occ. eigenvalues --   -0.69365  -0.69081  -0.67997  -0.67719  -0.67480
 Alpha  occ. eigenvalues --   -0.66749  -0.66296  -0.65547  -0.64939  -0.64458
 Alpha  occ. eigenvalues --   -0.64227  -0.63466  -0.63287  -0.62150  -0.61794
 Alpha  occ. eigenvalues --   -0.61237  -0.60736  -0.57880  -0.57317  -0.57113
 Alpha  occ. eigenvalues --   -0.56812  -0.55290  -0.55122  -0.54826  -0.54586
 Alpha  occ. eigenvalues --   -0.54540  -0.54358  -0.53563  -0.53411  -0.52655
 Alpha  occ. eigenvalues --   -0.52415  -0.50157  -0.49936  -0.47267  -0.46290
 Alpha  occ. eigenvalues --   -0.45935
 Alpha virt. eigenvalues --   -0.33711  -0.24836  -0.23934  -0.22730  -0.22571
 Alpha virt. eigenvalues --   -0.20125  -0.19260  -0.18848  -0.18306  -0.17235
 Alpha virt. eigenvalues --   -0.16647  -0.13909  -0.12463  -0.11908  -0.11389
 Alpha virt. eigenvalues --   -0.10873  -0.10147  -0.09383  -0.08506  -0.07898
 Alpha virt. eigenvalues --   -0.07241  -0.06710  -0.05794  -0.05386  -0.04728
 Alpha virt. eigenvalues --   -0.04480  -0.04026  -0.03937  -0.03472  -0.03187
 Alpha virt. eigenvalues --   -0.02528  -0.01635  -0.01491  -0.00794  -0.00624
 Alpha virt. eigenvalues --    0.00035   0.00352   0.00943   0.01472   0.01709
 Alpha virt. eigenvalues --    0.02027   0.02215   0.02306   0.02803   0.02857
 Alpha virt. eigenvalues --    0.03513   0.03654   0.04517   0.04823   0.04938
 Alpha virt. eigenvalues --    0.05116   0.05830   0.06609   0.08188   0.08546
 Alpha virt. eigenvalues --    0.08638   0.09269   0.09629   0.10272   0.10619
 Alpha virt. eigenvalues --    0.11580   0.12076   0.12357   0.12421   0.12699
 Alpha virt. eigenvalues --    0.13296   0.13805   0.14001   0.14277   0.14798
 Alpha virt. eigenvalues --    0.15396   0.15799   0.16922   0.17141   0.17615
 Alpha virt. eigenvalues --    0.18643   0.18992   0.19563   0.20582   0.20928
 Alpha virt. eigenvalues --    0.22023   0.23302   0.23894   0.24007   0.24368
 Alpha virt. eigenvalues --    0.25081   0.25289   0.25946   0.26465   0.26715
 Alpha virt. eigenvalues --    0.27788   0.28269   0.28554   0.29203   0.29933
 Alpha virt. eigenvalues --    0.30562   0.31158   0.31418   0.31960   0.32863
 Alpha virt. eigenvalues --    0.33666   0.35381   0.35787   0.37882   0.39554
 Alpha virt. eigenvalues --    0.40429   0.41154   0.43209   0.43466   0.44946
 Alpha virt. eigenvalues --    0.45558   0.46819   0.50561   0.52088   0.52307
 Alpha virt. eigenvalues --    0.54229   0.56233   0.57090   0.58866   0.61046
 Alpha virt. eigenvalues --    0.61955   0.62079   0.63441   0.64930   0.65426
 Alpha virt. eigenvalues --    0.66270   0.67753   0.67887   0.68545   0.69215
 Alpha virt. eigenvalues --    0.72678   0.74502   0.75170   0.78057   0.79541
 Alpha virt. eigenvalues --    0.81250   0.82976   0.83777   0.85789   0.86761
 Alpha virt. eigenvalues --    0.88246   0.89074   0.90312   0.91088   0.91577
 Alpha virt. eigenvalues --    0.92620   0.92981   0.93207   0.94267   0.94462
 Alpha virt. eigenvalues --    0.95084   0.95652   0.96175   0.97034   0.97219
 Alpha virt. eigenvalues --    0.97291   0.97799   0.98258   0.98774   0.99462
 Alpha virt. eigenvalues --    1.01096   1.02402   1.04622   1.07129   1.10173
 Alpha virt. eigenvalues --    1.11209   1.12068   1.23000   1.24110   1.24864
 Alpha virt. eigenvalues --    1.30795   1.31314   1.35390   1.37056   1.38174
 Alpha virt. eigenvalues --    1.39549   1.48117   1.50911   1.53836   1.58891
 Alpha virt. eigenvalues --    9.83589
  Beta  occ. eigenvalues --  -19.44323 -14.63155 -14.62181 -14.61986 -14.61046
  Beta  occ. eigenvalues --  -14.59534 -14.59313 -10.51035 -10.49827 -10.49615
  Beta  occ. eigenvalues --  -10.47449 -10.46485 -10.46065 -10.45293 -10.44382
  Beta  occ. eigenvalues --  -10.43948 -10.40272 -10.39516 -10.39229 -10.36343
  Beta  occ. eigenvalues --  -10.35744 -10.35693  -3.97878  -2.70526  -2.65533
  Beta  occ. eigenvalues --   -2.64303  -1.30815  -1.27620  -1.26434  -1.26161
  Beta  occ. eigenvalues --   -1.13595  -1.12328  -1.11999  -1.02194  -1.01264
  Beta  occ. eigenvalues --   -1.00965  -0.95200  -0.94279  -0.94036  -0.87013
  Beta  occ. eigenvalues --   -0.86452  -0.86117  -0.85948  -0.84221  -0.83769
  Beta  occ. eigenvalues --   -0.83638  -0.82442  -0.82312  -0.82190  -0.77808
  Beta  occ. eigenvalues --   -0.76557  -0.76383  -0.72284  -0.70045  -0.69565
  Beta  occ. eigenvalues --   -0.69309  -0.68994  -0.67943  -0.67530  -0.67470
  Beta  occ. eigenvalues --   -0.66714  -0.66262  -0.65574  -0.64670  -0.64366
  Beta  occ. eigenvalues --   -0.64152  -0.63263  -0.62807  -0.61942  -0.61253
  Beta  occ. eigenvalues --   -0.60249  -0.59298  -0.57574  -0.57074  -0.56804
  Beta  occ. eigenvalues --   -0.56604  -0.55171  -0.54707  -0.54614  -0.54497
  Beta  occ. eigenvalues --   -0.54324  -0.53781  -0.53469  -0.53060  -0.51488
  Beta  occ. eigenvalues --   -0.50663  -0.49281  -0.47383  -0.46251  -0.45916
  Beta virt. eigenvalues --   -0.30909  -0.29772  -0.24690  -0.23880  -0.22594
  Beta virt. eigenvalues --   -0.22195  -0.20007  -0.19118  -0.18830  -0.18245
  Beta virt. eigenvalues --   -0.16925  -0.16592  -0.13830  -0.12438  -0.11851
  Beta virt. eigenvalues --   -0.11364  -0.10791  -0.10096  -0.09305  -0.08462
  Beta virt. eigenvalues --   -0.07880  -0.07116  -0.06681  -0.05741  -0.05158
  Beta virt. eigenvalues --   -0.04677  -0.04464  -0.03988  -0.03914  -0.03428
  Beta virt. eigenvalues --   -0.03148  -0.02332  -0.01622  -0.01420  -0.00702
  Beta virt. eigenvalues --   -0.00606   0.00048   0.00447   0.01166   0.01529
  Beta virt. eigenvalues --    0.01750   0.02068   0.02227   0.02311   0.02842
  Beta virt. eigenvalues --    0.02914   0.03518   0.03671   0.04551   0.04835
  Beta virt. eigenvalues --    0.04951   0.05122   0.05838   0.06658   0.08216
  Beta virt. eigenvalues --    0.08599   0.08678   0.09278   0.09642   0.10290
  Beta virt. eigenvalues --    0.10640   0.11604   0.12125   0.12408   0.12441
  Beta virt. eigenvalues --    0.12715   0.13326   0.13827   0.14014   0.14297
  Beta virt. eigenvalues --    0.14821   0.15492   0.15816   0.16939   0.17153
  Beta virt. eigenvalues --    0.17655   0.18660   0.19009   0.19594   0.20641
  Beta virt. eigenvalues --    0.20960   0.22082   0.23389   0.23907   0.24033
  Beta virt. eigenvalues --    0.24405   0.25108   0.25320   0.26022   0.26493
  Beta virt. eigenvalues --    0.26730   0.27879   0.28289   0.28567   0.29236
  Beta virt. eigenvalues --    0.29957   0.30572   0.31166   0.31431   0.31975
  Beta virt. eigenvalues --    0.32908   0.33679   0.35399   0.35836   0.37919
  Beta virt. eigenvalues --    0.39603   0.40639   0.41234   0.43225   0.43511
  Beta virt. eigenvalues --    0.44994   0.45758   0.47045   0.50714   0.52336
  Beta virt. eigenvalues --    0.52452   0.54281   0.56334   0.57224   0.59059
  Beta virt. eigenvalues --    0.61183   0.61994   0.62199   0.63540   0.64983
  Beta virt. eigenvalues --    0.65511   0.66383   0.67778   0.67941   0.68636
  Beta virt. eigenvalues --    0.69350   0.72713   0.74532   0.75226   0.78134
  Beta virt. eigenvalues --    0.79698   0.81906   0.83238   0.84831   0.86318
  Beta virt. eigenvalues --    0.86968   0.88426   0.89420   0.90429   0.91207
  Beta virt. eigenvalues --    0.91686   0.92747   0.92986   0.93214   0.94300
  Beta virt. eigenvalues --    0.94524   0.95316   0.95703   0.96255   0.97036
  Beta virt. eigenvalues --    0.97238   0.97305   0.97811   0.98280   0.98798
  Beta virt. eigenvalues --    0.99485   1.01200   1.02492   1.04703   1.07143
  Beta virt. eigenvalues --    1.10186   1.11237   1.12101   1.23014   1.24129
  Beta virt. eigenvalues --    1.24880   1.30812   1.31335   1.35395   1.37123
  Beta virt. eigenvalues --    1.38224   1.39556   1.48120   1.50936   1.53887
  Beta virt. eigenvalues --    1.58927   9.82505
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.311566   0.326520  -0.075868  -0.010814  -0.002314   0.000698
     2  C    0.326520   5.255218   0.322598  -0.046003  -0.038835   0.001972
     3  C   -0.075868   0.322598   4.773079   0.492291   0.367355  -0.078796
     4  C   -0.010814  -0.046003   0.492291   5.394410  -0.047947  -0.209007
     5  N   -0.002314  -0.038835   0.367355  -0.047947   6.493050   0.423131
     6  C    0.000698   0.001972  -0.078796  -0.209007   0.423131   5.170077
     7  N   -0.000378   0.001662  -0.100561   0.362921  -0.087210   0.461573
     8  C    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000  -0.000009   0.000000   0.000000
    10  C   -0.000001   0.000001   0.000004  -0.000043  -0.000003   0.000019
    11  C    0.000001   0.000005  -0.000131  -0.002430  -0.000042   0.000669
    12  N    0.000000   0.000000   0.000000  -0.000006   0.000000   0.000003
    13  C    0.000000   0.000000   0.000014   0.000268   0.000001  -0.000097
    14  N    0.000000   0.000001   0.000006   0.000656  -0.000008   0.000293
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000042
    16  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000184
    17  C    0.000000   0.000000  -0.000005   0.000026  -0.000008  -0.001204
    18  C    0.000000   0.000000  -0.000227   0.000459  -0.000172  -0.004929
    19  N    0.000000   0.000000   0.000000   0.000003  -0.000001  -0.000231
    20  C    0.000000   0.000000  -0.000032  -0.000024  -0.000017   0.001103
    21  N    0.000000   0.000000   0.000041   0.000718   0.000043  -0.004456
    22  H    0.373808  -0.027265   0.005555  -0.000059   0.000051  -0.000005
    23  H    0.375124  -0.037240  -0.002442   0.002362  -0.000285  -0.000033
    24  H    0.374782  -0.035201  -0.003654   0.000424   0.002159   0.000070
    25  H   -0.035951   0.377415  -0.030584   0.001124   0.002788   0.000069
    26  H   -0.039012   0.360878  -0.016671   0.002753  -0.005552   0.000475
    27  H    0.000426  -0.001851  -0.011582   0.332888   0.001937   0.005929
    28  H    0.000338  -0.004233  -0.014555   0.008106   0.299209  -0.026526
    29  H   -0.000008  -0.000404  -0.004788   0.007138  -0.021514   0.322744
    30  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000003  -0.000003   0.000154   0.002182   0.000000  -0.000005
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000005
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000002
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    43  H    0.000000   0.000000   0.000009  -0.000012  -0.000011   0.000042
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000004
    45  H    0.000000   0.000000   0.000000   0.000010   0.000000  -0.000133
    46  O    0.000000  -0.000002   0.000184  -0.006665   0.000009   0.000616
    47  H    0.000000   0.000000  -0.000004   0.000267   0.000000   0.000004
    48  H    0.000000  -0.000001   0.000027   0.000102   0.000000  -0.000004
    49  Co   0.000237  -0.002092  -0.000894  -0.004384   0.001320  -0.020122
               7          8          9         10         11         12
     1  C   -0.000378   0.000000   0.000000  -0.000001   0.000001   0.000000
     2  C    0.001662   0.000000   0.000000   0.000001   0.000005   0.000000
     3  C   -0.100561   0.000000   0.000000   0.000004  -0.000131   0.000000
     4  C    0.362921   0.000001  -0.000009  -0.000043  -0.002430  -0.000006
     5  N   -0.087210   0.000000   0.000000  -0.000003  -0.000042   0.000000
     6  C    0.461573   0.000000   0.000000   0.000019   0.000669   0.000003
     7  N    6.523405   0.000001   0.000001   0.000038   0.000601  -0.000008
     8  C    0.000001   5.310760   0.326894  -0.075261  -0.012428  -0.002842
     9  C    0.000001   0.326894   5.250377   0.322683  -0.049280  -0.035651
    10  C    0.000038  -0.075261   0.322683   4.793473   0.487609   0.372599
    11  C    0.000601  -0.012428  -0.049280   0.487609   5.404139  -0.048733
    12  N   -0.000008  -0.002842  -0.035651   0.372599  -0.048733   6.487125
    13  C    0.000219   0.000541   0.002351  -0.081147  -0.207193   0.423036
    14  N   -0.022053  -0.000381   0.001122  -0.104434   0.353287  -0.088198
    15  C    0.000000   0.000000   0.000000   0.000000   0.000001  -0.000001
    16  C   -0.000001   0.000000   0.000000   0.000000  -0.000001   0.000001
    17  C    0.000227   0.000000   0.000000   0.000002  -0.000035   0.000003
    18  C    0.000728  -0.000001   0.000001  -0.000344   0.000323  -0.000204
    19  N    0.000085   0.000000   0.000000   0.000000   0.000002   0.000000
    20  C    0.000121   0.000000   0.000000  -0.000002  -0.000037  -0.000005
    21  N   -0.015993   0.000000   0.000001   0.000152   0.000878   0.000017
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H   -0.000055   0.000000   0.000000  -0.000001  -0.000003   0.000000
    24  H    0.000006   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000199   0.000000   0.000000   0.000000  -0.000001   0.000000
    26  H   -0.000161   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.014058   0.000000   0.000001   0.000010  -0.000363   0.000000
    28  H    0.004394   0.000000   0.000000   0.000000   0.000001   0.000000
    29  H   -0.010407   0.000000   0.000000  -0.000001  -0.000022   0.000000
    30  H    0.000000   0.375928  -0.036620  -0.003837   0.002874  -0.000147
    31  H    0.000000   0.372991  -0.026803   0.005784  -0.000057   0.000038
    32  H    0.000000   0.376130  -0.036083  -0.002729   0.000489   0.001620
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              13         14         15         16         17         18
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              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000   0.373808   0.375124   0.374782
     2  C    0.000000   0.000000   0.000000  -0.027265  -0.037240  -0.035201
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     4  C    0.000003  -0.000024   0.000718  -0.000059   0.002362   0.000424
     5  N   -0.000001  -0.000017   0.000043   0.000051  -0.000285   0.002159
     6  C   -0.000231   0.001103  -0.004456  -0.000005  -0.000033   0.000070
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              25         26         27         28         29         30
     1  C   -0.035951  -0.039012   0.000426   0.000338  -0.000008   0.000000
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     6  C    0.000069   0.000475   0.005929  -0.026526   0.322744   0.000000
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     9  C    0.000000   0.000000   0.000001   0.000000   0.000000  -0.036620
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              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000003   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000  -0.000003   0.000000
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     9  C   -0.026803  -0.036083   0.377569   0.359712  -0.001432  -0.004606
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    31  H    0.438071  -0.018040  -0.002302  -0.002207   0.000002  -0.000016
    32  H   -0.018040   0.495375   0.002904  -0.003042   0.000005   0.000108
    33  H   -0.002302   0.002904   0.480638  -0.024408   0.000834   0.000048
    34  H   -0.002207  -0.003042  -0.024408   0.489799   0.000065   0.000943
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              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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    16  C   -0.000010  -0.033504  -0.033910  -0.022005   0.366808   0.368606
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    18  C    0.001803   0.005128   0.004573  -0.000207   0.000568  -0.000122
    19  N    0.000005   0.000015   0.000014  -0.000072  -0.004008  -0.003715
    20  C    0.000039   0.000021   0.000020   0.000002   0.000751   0.000717
    21  N    0.000726   0.000001  -0.000012  -0.000004  -0.000063  -0.000071
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H   -0.000058   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.001066   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.407543   0.000000   0.000000   0.000000   0.000000  -0.000001
    38  H    0.000000   0.499618  -0.023881  -0.018752   0.003035  -0.003568
    39  H    0.000000  -0.023881   0.500285  -0.018575  -0.003590   0.003046
    40  H    0.000000  -0.018752  -0.018575   0.440798  -0.001763  -0.001725
    41  H    0.000000   0.003035  -0.003590  -0.001763   0.484361  -0.029939
    42  H   -0.000001  -0.003568   0.003046  -0.001725  -0.029939   0.481581
    43  H   -0.000225   0.000031   0.000012   0.000002   0.000073   0.000082
    44  H    0.000000   0.000002   0.000001  -0.000003   0.000336   0.000161
    45  H    0.000012   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000011   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Co   0.003876   0.000518   0.000575  -0.000070   0.000302   0.000433
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000  -0.000002   0.000000  -0.000001
     3  C    0.000009   0.000000   0.000000   0.000184  -0.000004   0.000027
     4  C   -0.000012   0.000000   0.000010  -0.006665   0.000267   0.000102
     5  N   -0.000011   0.000000   0.000000   0.000009   0.000000   0.000000
     6  C    0.000042   0.000004  -0.000133   0.000616   0.000004  -0.000004
     7  N   -0.000264   0.000000  -0.000026  -0.004019  -0.000365   0.000148
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
     9  C    0.000000   0.000000   0.000000   0.000006   0.000000  -0.000012
    10  C    0.000015   0.000000   0.000000  -0.000184   0.000010   0.000384
    11  C    0.000109   0.000000   0.000006  -0.001393   0.000183   0.005810
    12  N   -0.000047   0.000000   0.000000   0.000007   0.000000  -0.000024
    13  C    0.000530   0.000001  -0.000078   0.000405  -0.000017   0.000065
    14  N    0.000346   0.000000   0.000007  -0.009136   0.000347   0.000447
    15  C    0.001076   0.000093   0.000002   0.000000   0.000000   0.000000
    16  C   -0.001196  -0.002618  -0.000288   0.000000   0.000000   0.000000
    17  C   -0.014163  -0.014123  -0.002747  -0.000007   0.000000   0.000000
    18  C    0.330906   0.009000   0.004399   0.000201  -0.000004  -0.000004
    19  N    0.001576   0.300172  -0.019536  -0.000001   0.000000   0.000000
    20  C    0.006309  -0.026613   0.321507   0.000163  -0.000058  -0.000003
    21  N   -0.016829   0.003897  -0.012321  -0.003371   0.000064   0.000037
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.002888  -0.000103   0.000104
    28  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.000469  -0.000002   0.000032  -0.000001   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000004   0.000000   0.000000   0.000058   0.000033   0.000681
    36  H   -0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000225   0.000000   0.000012   0.000011   0.000000   0.000000
    38  H    0.000031   0.000002   0.000000   0.000000   0.000000   0.000000
    39  H    0.000012   0.000001   0.000000   0.000000   0.000000   0.000000
    40  H    0.000002  -0.000003   0.000000   0.000000   0.000000   0.000000
    41  H    0.000073   0.000336   0.000000   0.000000   0.000000   0.000000
    42  H    0.000082   0.000161   0.000000   0.000000   0.000000   0.000000
    43  H    0.388435  -0.000045  -0.000065   0.000000   0.000000   0.000000
    44  H   -0.000045   0.352368   0.000580   0.000000   0.000000   0.000000
    45  H   -0.000065   0.000580   0.412782   0.000022   0.000006   0.000000
    46  O    0.000000   0.000000   0.000022   8.112021   0.266534   0.267082
    47  H    0.000000   0.000000   0.000006   0.266534   0.301726  -0.019636
    48  H    0.000000   0.000000   0.000000   0.267082  -0.019636   0.295918
    49  Co   0.000508   0.000781   0.011481   0.102719  -0.008219  -0.009316
              49
     1  C    0.000237
     2  C   -0.002092
     3  C   -0.000894
     4  C   -0.004384
     5  N    0.001320
     6  C   -0.020122
     7  N    0.181023
     8  C    0.000198
     9  C   -0.001900
    10  C   -0.001796
    11  C   -0.009931
    12  N    0.001145
    13  C   -0.014301
    14  N    0.167872
    15  C    0.000884
    16  C   -0.002682
    17  C   -0.004429
    18  C   -0.004981
    19  N   -0.000012
    20  C   -0.040930
    21  N    0.203998
    22  H   -0.000058
    23  H    0.001088
    24  H    0.000221
    25  H    0.000692
    26  H    0.000614
    27  H    0.001997
    28  H    0.001031
    29  H    0.003479
    30  H    0.000932
    31  H   -0.000078
    32  H    0.000264
    33  H    0.000765
    34  H    0.000513
    35  H    0.000929
    36  H    0.000957
    37  H    0.003876
    38  H    0.000518
    39  H    0.000575
    40  H   -0.000070
    41  H    0.000302
    42  H    0.000433
    43  H    0.000508
    44  H    0.000781
    45  H    0.011481
    46  O    0.102719
    47  H   -0.008219
    48  H   -0.009316
    49  Co  15.757424
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.000235  -0.000129   0.000094   0.000087  -0.000042   0.000009
     2  C   -0.000129   0.000424   0.000012  -0.000258  -0.000038  -0.000070
     3  C    0.000094   0.000012  -0.001813   0.000027   0.000816   0.000492
     4  C    0.000087  -0.000258   0.000027   0.002448   0.000384   0.000190
     5  N   -0.000042  -0.000038   0.000816   0.000384   0.008221  -0.002518
     6  C    0.000009  -0.000070   0.000492   0.000190  -0.002518   0.015218
     7  N   -0.000006   0.000197  -0.000311  -0.000296  -0.002158   0.001149
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000  -0.000002   0.000000  -0.000001
    11  C   -0.000001   0.000000  -0.000001  -0.000067   0.000001   0.000012
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000  -0.000001   0.000000  -0.000008
    14  N    0.000000   0.000000  -0.000002   0.000187   0.000002  -0.000082
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000002
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000003
    17  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000030
    18  C    0.000000   0.000000   0.000006  -0.000009   0.000014   0.000110
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000010
    20  C    0.000000   0.000000   0.000000   0.000010  -0.000002   0.000138
    21  N    0.000000   0.000000   0.000004  -0.000066   0.000011   0.000502
    22  H   -0.000107  -0.000003   0.000003  -0.000004   0.000003  -0.000001
    23  H    0.000010   0.000007  -0.000005  -0.000006   0.000004   0.000002
    24  H    0.000013  -0.000003  -0.000007   0.000000  -0.000002   0.000000
    25  H   -0.000038   0.000084  -0.000095  -0.000020  -0.000001  -0.000007
    26  H   -0.000002  -0.000046   0.000085   0.000007   0.000020   0.000014
    27  H   -0.000001   0.000018   0.000062   0.000134  -0.000008  -0.000035
    28  H   -0.000013   0.000057   0.000303  -0.000162  -0.000380  -0.000415
    29  H    0.000000   0.000001   0.000066  -0.000033   0.000054  -0.000001
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000002  -0.000003  -0.000001   0.000003
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000  -0.000001  -0.000048
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000005
    46  O    0.000000   0.000001  -0.000029   0.000074   0.000001  -0.000006
    47  H    0.000000   0.000000   0.000001   0.000032   0.000000   0.000001
    48  H    0.000000   0.000000   0.000004  -0.000035   0.000000   0.000001
    49  Co   0.000015  -0.000030   0.000305  -0.001151   0.000382  -0.001598
               7          8          9         10         11         12
     1  C   -0.000006   0.000000   0.000000   0.000000  -0.000001   0.000000
     2  C    0.000197   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C   -0.000311   0.000000   0.000000   0.000000  -0.000001   0.000000
     4  C   -0.000296   0.000000   0.000000  -0.000002  -0.000067   0.000000
     5  N   -0.002158   0.000000   0.000000   0.000000   0.000001   0.000000
     6  C    0.001149   0.000000   0.000000  -0.000001   0.000012   0.000000
     7  N    0.061595   0.000000   0.000000  -0.000026   0.000507  -0.000001
     8  C    0.000000   0.000239   0.000040  -0.000102   0.000069  -0.000044
     9  C    0.000000   0.000040  -0.000006  -0.000046  -0.000104  -0.000003
    10  C   -0.000026  -0.000102  -0.000046   0.001411   0.000783   0.000792
    11  C    0.000507   0.000069  -0.000104   0.000783  -0.004042   0.000292
    12  N   -0.000001  -0.000044  -0.000003   0.000792   0.000292   0.003956
    13  C   -0.000005  -0.000012  -0.000013  -0.000372   0.000347  -0.001176
    14  N   -0.005570  -0.000013   0.000089  -0.001275   0.000126  -0.002007
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000022   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000432   0.000000   0.000000  -0.000001  -0.000038   0.000001
    19  N    0.000011   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000333   0.000000   0.000000   0.000000   0.000007  -0.000001
    21  N   -0.000942   0.000000   0.000000  -0.000009  -0.000162  -0.000002
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000010   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000055   0.000000   0.000000   0.000000  -0.000014   0.000000
    28  H    0.000257   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000041   0.000000   0.000000   0.000000  -0.000001   0.000000
    30  H    0.000000   0.000005   0.000005   0.000004  -0.000009   0.000002
    31  H    0.000000  -0.000029  -0.000011   0.000012   0.000000   0.000001
    32  H    0.000000  -0.000010   0.000001   0.000004  -0.000001   0.000004
    33  H    0.000000  -0.000029   0.000016  -0.000047   0.000009   0.000005
    34  H    0.000000  -0.000007  -0.000036   0.000058  -0.000007   0.000003
    35  H    0.000073  -0.000001   0.000001  -0.000070   0.000357  -0.000008
    36  H    0.000000  -0.000018   0.000040  -0.000009  -0.000100  -0.000498
    37  H    0.000004   0.000000   0.000001   0.000002  -0.000034  -0.000169
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H   -0.000065   0.000000   0.000000   0.000000   0.000004   0.000001
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000028   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O   -0.000489   0.000000   0.000000  -0.000031  -0.000387   0.000000
    47  H   -0.000015   0.000000   0.000000   0.000000   0.000018   0.000000
    48  H    0.000109   0.000000   0.000000  -0.000007   0.000103  -0.000001
    49  Co  -0.028116   0.000010  -0.000014   0.000436  -0.000327   0.000471
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000  -0.000002   0.000000   0.000000   0.000000   0.000006
     4  C   -0.000001   0.000187   0.000000   0.000000   0.000000  -0.000009
     5  N    0.000000   0.000002   0.000000   0.000000   0.000001   0.000014
     6  C   -0.000008  -0.000082   0.000002  -0.000003   0.000030   0.000110
     7  N   -0.000005  -0.005570   0.000000   0.000000   0.000022   0.000432
     8  C   -0.000012  -0.000013   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000013   0.000089   0.000000   0.000000   0.000000   0.000000
    10  C   -0.000372  -0.001275   0.000000   0.000000   0.000000  -0.000001
    11  C    0.000347   0.000126   0.000000   0.000000   0.000000  -0.000038
    12  N   -0.001176  -0.002007   0.000000   0.000000   0.000000   0.000001
    13  C    0.006690  -0.000090   0.000002  -0.000002   0.000074   0.000122
    14  N   -0.000090   0.066461   0.000000   0.000000  -0.000012  -0.000420
    15  C    0.000002   0.000000  -0.000025   0.000020  -0.000072  -0.000006
    16  C   -0.000002   0.000000   0.000020  -0.000006   0.000177  -0.000336
    17  C    0.000074  -0.000012  -0.000072   0.000177  -0.001122   0.000485
    18  C    0.000122  -0.000420  -0.000006  -0.000336   0.000485  -0.002221
    19  N    0.000007   0.000006   0.000001  -0.000058  -0.000271   0.000165
    20  C    0.000000  -0.000154   0.000001  -0.000021   0.000654   0.000395
    21  N    0.000352   0.000152   0.000010   0.000066   0.001264  -0.000363
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000015   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    29  H    0.000001   0.000004   0.000000   0.000000  -0.000012  -0.000059
    30  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
    33  H   -0.000001   0.000008   0.000000   0.000000   0.000000   0.000000
    34  H    0.000009  -0.000003   0.000000   0.000000   0.000000   0.000000
    35  H    0.000017  -0.000118   0.000000   0.000000   0.000000   0.000002
    36  H   -0.000074   0.000262   0.000000   0.000000   0.000000   0.000002
    37  H    0.000494  -0.000064   0.000000   0.000000  -0.000014   0.000000
    38  H    0.000001   0.000000  -0.000006  -0.000001  -0.000002   0.000004
    39  H    0.000000   0.000000  -0.000006  -0.000003   0.000014  -0.000008
    40  H    0.000000   0.000000   0.000002  -0.000001   0.000002   0.000001
    41  H    0.000000   0.000000   0.000015   0.000020  -0.000058   0.000057
    42  H    0.000000   0.000000   0.000001   0.000040  -0.000054   0.000002
    43  H   -0.000069   0.000054   0.000031  -0.000041   0.000489  -0.000052
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              19         20         21         22         23         24
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              31         32         33         34         35         36
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              37         38         39         40         41         42
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              43         44         45         46         47         48
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    45  H    0.000000  -0.000007  -0.000227   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000  -0.001552  -0.000217  -0.000003
    47  H    0.000000   0.000000   0.000000  -0.000217  -0.000448   0.000139
    48  H    0.000000   0.000000   0.000000  -0.000003   0.000139  -0.000072
    49  Co   0.000132   0.000039   0.000167  -0.000721   0.000200  -0.000079
              49
     1  C    0.000015
     2  C   -0.000030
     3  C    0.000305
     4  C   -0.001151
     5  N    0.000382
     6  C   -0.001598
     7  N   -0.028116
     8  C    0.000010
     9  C   -0.000014
    10  C    0.000436
    11  C   -0.000327
    12  N    0.000471
    13  C   -0.001502
    14  N   -0.025154
    15  C   -0.000004
    16  C    0.000000
    17  C   -0.000421
    18  C    0.000812
    19  N   -0.000182
    20  C   -0.000110
    21  N   -0.005413
    22  H   -0.000001
    23  H    0.000001
    24  H    0.000000
    25  H   -0.000006
    26  H    0.000001
    27  H   -0.000094
    28  H   -0.000046
    29  H   -0.000099
    30  H    0.000002
    31  H    0.000000
    32  H    0.000000
    33  H   -0.000004
    34  H    0.000003
    35  H   -0.000139
    36  H   -0.000057
    37  H   -0.000356
    38  H   -0.000002
    39  H    0.000002
    40  H   -0.000001
    41  H   -0.000009
    42  H    0.000001
    43  H    0.000132
    44  H    0.000039
    45  H    0.000167
    46  O   -0.000721
    47  H    0.000200
    48  H   -0.000079
    49  Co   1.003365
 Mulliken charges and spin densities:
               1          2
     1  C   -0.599156   0.000122
     2  C   -0.453139   0.000223
     3  C    0.379478   0.000020
     4  C   -0.281707   0.001468
     5  N   -0.387134   0.004763
     6  C   -0.044089   0.013066
     7  N   -0.281463   0.026159
     8  C   -0.598173   0.000099
     9  C   -0.447942  -0.000038
    10  C    0.367433   0.001504
    11  C   -0.279879  -0.002659
    12  N   -0.387841   0.001619
    13  C   -0.072203   0.004822
    14  N   -0.277291   0.032065
    15  C   -0.605394  -0.000034
    16  C   -0.423513  -0.000137
    17  C    0.335844   0.001405
    18  C   -0.327785  -0.001012
    19  N   -0.379233  -0.001561
    20  C   -0.016759   0.002740
    21  N   -0.288001  -0.021737
    22  H    0.252390   0.000101
    23  H    0.205750  -0.000011
    24  H    0.199289  -0.000008
    25  H    0.233843   0.000027
    26  H    0.232843  -0.000075
    27  H    0.266965   0.000242
    28  H    0.367999   0.000118
    29  H    0.285334  -0.000607
    30  H    0.206784  -0.000009
    31  H    0.251009   0.000030
    32  H    0.204651  -0.000005
    33  H    0.230554   0.000050
    34  H    0.230753  -0.000012
    35  H    0.265465   0.000616
    36  H    0.369946   0.000517
    37  H    0.292436   0.000115
    38  H    0.203488  -0.000001
    39  H    0.203152   0.000009
    40  H    0.250854  -0.000001
    41  H    0.240451   0.000004
    42  H    0.243675   0.000132
    43  H    0.303264  -0.000378
    44  H    0.376008  -0.000285
    45  H    0.284350  -0.000349
    46  O   -0.728149  -0.003607
    47  H    0.459232  -0.000279
    48  H    0.458193   0.000057
    49  Co   0.677418   0.940710
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.058273   0.000204
     2  C    0.013547   0.000175
     3  C    0.379478   0.000020
     4  C   -0.014742   0.001710
     5  N   -0.019135   0.004881
     6  C    0.241245   0.012459
     7  N   -0.281463   0.026159
     8  C    0.064271   0.000115
     9  C    0.013365   0.000000
    10  C    0.367433   0.001504
    11  C   -0.014414  -0.002043
    12  N   -0.017895   0.002136
    13  C    0.220233   0.004937
    14  N   -0.277291   0.032065
    15  C    0.052100  -0.000028
    16  C    0.060613  -0.000001
    17  C    0.335844   0.001405
    18  C   -0.024521  -0.001390
    19  N   -0.003225  -0.001846
    20  C    0.267591   0.002391
    21  N   -0.288001  -0.021737
    46  O    0.189277  -0.003829
    49  Co   0.677418   0.940710
 Electronic spatial extent (au):  <R**2>=           9669.8427
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.4829    Y=             -0.3289    Z=             -3.3835  Tot=              4.2097
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -44.2616   YY=            -65.1040   ZZ=            -96.5226
   XY=             -3.1943   XZ=              2.3361   YZ=             -1.5382
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             24.3678   YY=              3.5254   ZZ=            -27.8932
   XY=             -3.1943   XZ=              2.3361   YZ=             -1.5382
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            173.6730  YYY=             89.3967  ZZZ=           -135.0051  XYY=            -87.6290
  XXY=            -67.2204  XXZ=            -11.0633  XZZ=             -3.6983  YZZ=            -31.6696
  YYZ=             66.8423  XYZ=             21.1243
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4130.5603 YYYY=          -3377.6082 ZZZZ=          -1382.4450 XXXY=           -124.8867
 XXXZ=              3.7079 YYYX=             44.5803 YYYZ=            -36.2727 ZZZX=            148.8523
 ZZZY=             32.0133 XXYY=          -1358.5493 XXZZ=           -964.9112 YYZZ=           -978.9255
 XXYZ=             10.0984 YYXZ=           -161.2618 ZZXY=            -23.3513
 N-N= 2.193291713986D+03 E-N=-6.991487215539D+03  KE= 1.071794523142D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00012       0.12952       0.04622       0.04320
     2  C(13)              0.00015       0.16473       0.05878       0.05495
     3  C(13)              0.00086       0.96408       0.34401       0.32158
     4  C(13)              0.00177       1.99120       0.71051       0.66419
     5  N(14)              0.00301       0.97209       0.34687       0.32425
     6  C(13)              0.00285       3.20296       1.14289       1.06839
     7  N(14)              0.03434      11.09561       3.95919       3.70110
     8  C(13)              0.00010       0.11650       0.04157       0.03886
     9  C(13)              0.00000       0.00189       0.00068       0.00063
    10  C(13)              0.00122       1.37432       0.49039       0.45842
    11  C(13)             -0.00022      -0.24857      -0.08869      -0.08291
    12  N(14)              0.00337       1.08761       0.38809       0.36279
    13  C(13)              0.00639       7.18157       2.56256       2.39551
    14  N(14)              0.03804      12.29037       4.38551       4.09963
    15  C(13)             -0.00001      -0.01416      -0.00505      -0.00472
    16  C(13)             -0.00003      -0.03304      -0.01179      -0.01102
    17  C(13)             -0.00025      -0.28353      -0.10117      -0.09457
    18  C(13)              0.00004       0.04712       0.01681       0.01572
    19  N(14)             -0.00273      -0.88071      -0.31426      -0.29377
    20  C(13)             -0.00539      -6.06467      -2.16402      -2.02295
    21  N(14)             -0.01692      -5.46705      -1.95078      -1.82361
    22  H(1)               0.00003       0.12517       0.04466       0.04175
    23  H(1)               0.00000      -0.01023      -0.00365      -0.00341
    24  H(1)               0.00000       0.02006       0.00716       0.00669
    25  H(1)               0.00001       0.03649       0.01302       0.01217
    26  H(1)              -0.00002      -0.11161      -0.03983      -0.03723
    27  H(1)               0.00012       0.52403       0.18699       0.17480
    28  H(1)               0.00001       0.05654       0.02017       0.01886
    29  H(1)              -0.00014      -0.61017      -0.21772      -0.20353
    30  H(1)               0.00000      -0.01008      -0.00360      -0.00336
    31  H(1)               0.00001       0.04549       0.01623       0.01517
    32  H(1)               0.00000      -0.00375      -0.00134      -0.00125
    33  H(1)               0.00002       0.07567       0.02700       0.02524
    34  H(1)               0.00000      -0.00234      -0.00083      -0.00078
    35  H(1)               0.00026       1.15524       0.41222       0.38535
    36  H(1)               0.00020       0.88064       0.31424       0.29375
    37  H(1)               0.00009       0.38452       0.13720       0.12826
    38  H(1)               0.00000      -0.01389      -0.00495      -0.00463
    39  H(1)               0.00000       0.00675       0.00241       0.00225
    40  H(1)               0.00000      -0.00532      -0.00190      -0.00177
    41  H(1)               0.00001       0.05202       0.01856       0.01735
    42  H(1)               0.00007       0.33161       0.11833       0.11061
    43  H(1)              -0.00015      -0.66296      -0.23656      -0.22114
    44  H(1)              -0.00013      -0.56618      -0.20203      -0.18886
    45  H(1)              -0.00035      -1.57531      -0.56211      -0.52547
    46  O(17)             -0.00301       1.82543       0.65136       0.60890
    47  H(1)              -0.00039      -1.73789      -0.62012      -0.57970
    48  H(1)              -0.00002      -0.11034      -0.03937      -0.03681
    49  Co(59)             0.00000       0.00055       0.00020       0.00018
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000508     -0.000354     -0.000153
     2   Atom        0.000754     -0.000173     -0.000582
     3   Atom        0.000528     -0.001173      0.000646
     4   Atom        0.006633     -0.001844     -0.004790
     5   Atom       -0.006320     -0.000313      0.006633
     6   Atom       -0.014225      0.000857      0.013369
     7   Atom       -0.016566      0.036476     -0.019910
     8   Atom       -0.000201      0.000067      0.000134
     9   Atom       -0.000099      0.000580     -0.000481
    10   Atom       -0.001687      0.001545      0.000142
    11   Atom        0.001762      0.003685     -0.005448
    12   Atom       -0.003943      0.001164      0.002779
    13   Atom       -0.005951      0.002246      0.003705
    14   Atom       -0.034340      0.055743     -0.021403
    15   Atom        0.000271     -0.000580      0.000309
    16   Atom        0.000725     -0.000651     -0.000075
    17   Atom        0.000853      0.000308     -0.001162
    18   Atom        0.003529     -0.004882      0.001353
    19   Atom        0.001822      0.001028     -0.002850
    20   Atom        0.007372      0.000347     -0.007719
    21   Atom       -0.017323      0.010359      0.006964
    22   Atom        0.000286     -0.000187     -0.000098
    23   Atom        0.000594     -0.000558     -0.000036
    24   Atom        0.000026     -0.000294      0.000267
    25   Atom        0.000843     -0.000145     -0.000698
    26   Atom        0.000128      0.000311     -0.000439
    27   Atom        0.006987     -0.002352     -0.004634
    28   Atom       -0.001568      0.000923      0.000645
    29   Atom       -0.002099      0.000801      0.001298
    30   Atom       -0.000105     -0.000140      0.000245
    31   Atom       -0.000055      0.000089     -0.000034
    32   Atom       -0.000386      0.000194      0.000192
    33   Atom        0.000335      0.000300     -0.000636
    34   Atom       -0.000235      0.000718     -0.000483
    35   Atom        0.005361     -0.001461     -0.003900
    36   Atom       -0.001291      0.002022     -0.000732
    37   Atom       -0.000413      0.003555     -0.003142
    38   Atom        0.000171     -0.000590      0.000419
    39   Atom        0.000028     -0.000635      0.000607
    40   Atom        0.000183     -0.000369      0.000186
    41   Atom        0.000681     -0.000526     -0.000155
    42   Atom        0.000849     -0.000591     -0.000258
    43   Atom       -0.000512     -0.003283      0.003795
    44   Atom        0.002030     -0.000860     -0.001171
    45   Atom        0.006585     -0.003463     -0.003121
    46   Atom        0.001823      0.004453     -0.006276
    47   Atom       -0.001361     -0.006634      0.007996
    48   Atom        0.006136     -0.004616     -0.001520
    49   Atom       -2.058048      2.754762     -0.696714
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000399     -0.000914     -0.000344
     2   Atom        0.001217     -0.000968     -0.000670
     3   Atom        0.002357     -0.002480     -0.002407
     4   Atom        0.005640     -0.005395     -0.001412
     5   Atom       -0.002923     -0.007572      0.006302
     6   Atom       -0.000031     -0.001788      0.006098
     7   Atom        0.038925     -0.020009     -0.035018
     8   Atom       -0.000547     -0.000649      0.000671
     9   Atom       -0.001101     -0.000623      0.000808
    10   Atom       -0.002148     -0.001180      0.002012
    11   Atom       -0.007190     -0.003294      0.004393
    12   Atom       -0.001412     -0.002794      0.004382
    13   Atom        0.004269      0.006399      0.008149
    14   Atom       -0.024842     -0.010109      0.031272
    15   Atom        0.000045      0.000941     -0.000005
    16   Atom        0.000043      0.001026     -0.000092
    17   Atom        0.001376      0.001841     -0.001057
    18   Atom       -0.000060      0.006351      0.000467
    19   Atom        0.002180     -0.002218      0.001195
    20   Atom        0.002423      0.000256     -0.003541
    21   Atom       -0.002807      0.008360     -0.003976
    22   Atom        0.000380     -0.000469     -0.000256
    23   Atom        0.000413     -0.000993     -0.000326
    24   Atom        0.000434     -0.000727     -0.000504
    25   Atom        0.001044     -0.000409     -0.000304
    26   Atom        0.000874     -0.000432     -0.000485
    27   Atom        0.004608      0.000050     -0.000256
    28   Atom        0.000393     -0.000562     -0.002303
    29   Atom       -0.002058      0.002867     -0.005032
    30   Atom       -0.000572     -0.000797      0.000717
    31   Atom       -0.000403     -0.000356      0.000414
    32   Atom       -0.000360     -0.000366      0.000751
    33   Atom       -0.001104     -0.000475      0.000469
    34   Atom       -0.000737     -0.000262      0.000480
    35   Atom       -0.005633     -0.003360      0.001803
    36   Atom        0.000193     -0.000027      0.001434
    37   Atom        0.004637      0.001886      0.002928
    38   Atom        0.000233      0.000950      0.000263
    39   Atom       -0.000100      0.000939     -0.000140
    40   Atom        0.000014      0.000560      0.000009
    41   Atom       -0.000310      0.000752     -0.000186
    42   Atom        0.000093      0.000702      0.000041
    43   Atom        0.000553      0.004893      0.000713
    44   Atom       -0.000565      0.000333     -0.000066
    45   Atom       -0.003514     -0.004314      0.000961
    46   Atom        0.004786      0.004939     -0.011792
    47   Atom        0.001367      0.009295      0.001360
    48   Atom       -0.003748      0.007577     -0.002701
    49   Atom        0.820118     -2.074553     -0.123027
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0008    -0.108    -0.038    -0.036  0.5290  0.1673  0.8320
     1 C(13)  Bbb    -0.0005    -0.068    -0.024    -0.023 -0.3423  0.9391  0.0288
              Bcc     0.0013     0.176     0.063     0.059  0.7765  0.3000 -0.5541
 
              Baa    -0.0011    -0.147    -0.053    -0.049  0.3169  0.2465  0.9159
     2 C(13)  Bbb    -0.0010    -0.136    -0.048    -0.045 -0.5752  0.8178 -0.0211
              Bcc     0.0021     0.283     0.101     0.094  0.7542  0.5201 -0.4009
 
              Baa    -0.0030    -0.407    -0.145    -0.136 -0.3406  0.8754  0.3430
     3 C(13)  Bbb    -0.0019    -0.254    -0.091    -0.085  0.7139  0.0034  0.7003
              Bcc     0.0049     0.661     0.236     0.221 -0.6119 -0.4834  0.6261
 
              Baa    -0.0071    -0.956    -0.341    -0.319  0.4368 -0.2345  0.8685
     4 C(13)  Bbb    -0.0042    -0.562    -0.201    -0.187 -0.2736  0.8851  0.3765
              Bcc     0.0113     1.518     0.542     0.506  0.8570  0.4021 -0.3224
 
              Baa    -0.0098    -0.378    -0.135    -0.126  0.9087  0.0026  0.4175
     5 N(14)  Bbb    -0.0038    -0.146    -0.052    -0.049  0.1845  0.8946 -0.4071
              Bcc     0.0136     0.524     0.187     0.175 -0.3745  0.4470  0.8124
 
              Baa    -0.0144    -1.926    -0.687    -0.642  0.9972 -0.0261  0.0701
     6 C(13)  Bbb    -0.0016    -0.214    -0.076    -0.071  0.0504  0.9269 -0.3718
              Bcc     0.0159     2.139     0.763     0.714 -0.0553  0.3743  0.9256
 
              Baa    -0.0384    -1.480    -0.528    -0.494  0.7527 -0.0861  0.6527
     7 N(14)  Bbb    -0.0359    -1.386    -0.495    -0.462 -0.4952  0.5793  0.6475
              Bcc     0.0743     2.866     1.023     0.956  0.4338  0.8106 -0.3934
 
              Baa    -0.0007    -0.095    -0.034    -0.032  0.8246  0.1005  0.5568
     8 C(13)  Bbb    -0.0006    -0.075    -0.027    -0.025  0.2624  0.8039 -0.5338
              Bcc     0.0013     0.169     0.060     0.057 -0.5012  0.5862  0.6365
 
              Baa    -0.0009    -0.126    -0.045    -0.042  0.6394  0.0556  0.7668
     9 C(13)  Bbb    -0.0009    -0.121    -0.043    -0.040  0.5411  0.6760 -0.5002
              Bcc     0.0018     0.247     0.088     0.082 -0.5462  0.7348  0.4022
 
              Baa    -0.0028    -0.372    -0.133    -0.124  0.9070  0.4130  0.0823
    10 C(13)  Bbb    -0.0012    -0.167    -0.060    -0.056  0.1502 -0.4997  0.8531
              Bcc     0.0040     0.539     0.192     0.180 -0.3935  0.7614  0.5152
 
              Baa    -0.0073    -0.973    -0.347    -0.325  0.0895 -0.3200  0.9432
    11 C(13)  Bbb    -0.0045    -0.600    -0.214    -0.200  0.7782  0.6134  0.1343
              Bcc     0.0117     1.573     0.561     0.525 -0.6216  0.7220  0.3039
 
              Baa    -0.0050    -0.191    -0.068    -0.064  0.9316 -0.0433  0.3608
    12 N(14)  Bbb    -0.0023    -0.089    -0.032    -0.030  0.2500  0.7970 -0.5498
              Bcc     0.0073     0.280     0.100     0.093 -0.2638  0.6024  0.7533
 
              Baa    -0.0091    -1.227    -0.438    -0.409  0.9024 -0.0306 -0.4299
    13 C(13)  Bbb    -0.0049    -0.659    -0.235    -0.220 -0.2426  0.7884 -0.5654
              Bcc     0.0141     1.886     0.673     0.629  0.3562  0.6145  0.7039
 
              Baa    -0.0412    -1.587    -0.566    -0.530  0.9615  0.1793  0.2081
    14 N(14)  Bbb    -0.0323    -1.247    -0.445    -0.416 -0.1316 -0.3645  0.9219
              Bcc     0.0735     2.834     1.011     0.945 -0.2412  0.9138  0.3268
 
              Baa    -0.0007    -0.089    -0.032    -0.030  0.6633 -0.3847 -0.6419
    15 C(13)  Bbb    -0.0006    -0.076    -0.027    -0.025  0.2647  0.9229 -0.2795
              Bcc     0.0012     0.165     0.059     0.055  0.7000  0.0155  0.7140
 
              Baa    -0.0008    -0.112    -0.040    -0.037 -0.4901  0.4859  0.7236
    16 C(13)  Bbb    -0.0006    -0.080    -0.028    -0.027  0.2802  0.8740 -0.3971
              Bcc     0.0014     0.191     0.068     0.064  0.8254 -0.0081  0.5645
 
              Baa    -0.0030    -0.409    -0.146    -0.136 -0.5057  0.4410  0.7415
    17 C(13)  Bbb     0.0008     0.107     0.038     0.036 -0.1693  0.7920 -0.5866
              Bcc     0.0022     0.302     0.108     0.101  0.8459  0.4221  0.3258
 
              Baa    -0.0050    -0.676    -0.241    -0.225  0.2173  0.9338 -0.2842
    18 C(13)  Bbb    -0.0039    -0.517    -0.184    -0.172 -0.6075  0.3573  0.7094
              Bcc     0.0089     1.193     0.426     0.398  0.7640  0.0185  0.6450
 
              Baa    -0.0045    -0.172    -0.061    -0.057  0.4178 -0.3492  0.8388
    19 N(14)  Bbb     0.0007     0.025     0.009     0.008 -0.4135  0.7489  0.5178
              Bcc     0.0038     0.147     0.052     0.049  0.8090  0.5632 -0.1685
 
              Baa    -0.0091    -1.225    -0.437    -0.409 -0.0679  0.3645  0.9287
    20 C(13)  Bbb     0.0010     0.128     0.046     0.043 -0.3159  0.8751 -0.3665
              Bcc     0.0082     1.097     0.391     0.366  0.9464  0.3183 -0.0557
 
              Baa    -0.0200    -0.771    -0.275    -0.257  0.9560  0.0506 -0.2890
    21 N(14)  Bbb     0.0054     0.207     0.074     0.069  0.1814  0.6721  0.7179
              Bcc     0.0146     0.565     0.202     0.188 -0.2305  0.7387 -0.6334
 
              Baa    -0.0004    -0.220    -0.079    -0.074  0.5325  0.0626  0.8441
    22 H(1)   Bbb    -0.0004    -0.212    -0.076    -0.071 -0.3840  0.9066  0.1750
              Bcc     0.0008     0.433     0.154     0.144  0.7543  0.4173 -0.5068
 
              Baa    -0.0008    -0.409    -0.146    -0.137  0.5240  0.2388  0.8175
    23 H(1)   Bbb    -0.0007    -0.369    -0.132    -0.123 -0.3432  0.9377 -0.0540
              Bcc     0.0015     0.778     0.278     0.260  0.7795  0.2523 -0.5733
 
              Baa    -0.0006    -0.318    -0.113    -0.106 -0.6516  0.7506 -0.1101
    24 H(1)   Bbb    -0.0006    -0.313    -0.112    -0.104  0.4763  0.5177  0.7108
              Bcc     0.0012     0.631     0.225     0.211 -0.5905 -0.4107  0.6948
 
              Baa    -0.0008    -0.451    -0.161    -0.150 -0.2401  0.6653  0.7069
    25 H(1)   Bbb    -0.0008    -0.411    -0.147    -0.137  0.5144 -0.5304  0.6739
              Bcc     0.0016     0.862     0.308     0.288  0.8233  0.5254 -0.2148
 
              Baa    -0.0007    -0.361    -0.129    -0.121  0.0755  0.3847  0.9200
    26 H(1)   Bbb    -0.0007    -0.351    -0.125    -0.117  0.7746 -0.6035  0.1888
              Bcc     0.0013     0.713     0.254     0.238  0.6279  0.6984 -0.3435
 
              Baa    -0.0048    -2.540    -0.906    -0.847 -0.1651  0.4112  0.8965
    27 H(1)   Bbb    -0.0041    -2.196    -0.784    -0.733 -0.3419  0.8287 -0.4431
              Bcc     0.0089     4.737     1.690     1.580  0.9251  0.3797 -0.0038
 
              Baa    -0.0017    -0.933    -0.333    -0.311  0.8440  0.2735  0.4614
    28 H(1)   Bbb    -0.0014    -0.767    -0.274    -0.256 -0.5178  0.6400  0.5677
              Bcc     0.0032     1.700     0.607     0.567  0.1400  0.7180 -0.6818
 
              Baa    -0.0042    -2.260    -0.807    -0.754 -0.4488  0.5331  0.7172
    29 H(1)   Bbb    -0.0031    -1.677    -0.598    -0.559  0.8237  0.5581  0.1006
              Bcc     0.0074     3.937     1.405     1.313  0.3466 -0.6359  0.6896
 
              Baa    -0.0007    -0.398    -0.142    -0.133  0.7651 -0.0381  0.6428
    30 H(1)   Bbb    -0.0007    -0.362    -0.129    -0.121  0.3507  0.8619 -0.3663
              Bcc     0.0014     0.760     0.271     0.253 -0.5401  0.5057  0.6727
 
              Baa    -0.0004    -0.214    -0.076    -0.071  0.7305  0.0240  0.6824
    31 H(1)   Bbb    -0.0004    -0.207    -0.074    -0.069  0.4213  0.7707 -0.4781
              Bcc     0.0008     0.421     0.150     0.140 -0.5374  0.6367  0.5529
 
              Baa    -0.0006    -0.301    -0.107    -0.100  0.7931 -0.1946  0.5771
    32 H(1)   Bbb    -0.0006    -0.296    -0.106    -0.099  0.5164  0.7172 -0.4679
              Bcc     0.0011     0.597     0.213     0.199 -0.3229  0.6691  0.6693
 
              Baa    -0.0008    -0.445    -0.159    -0.148  0.1943 -0.2072  0.9588
    33 H(1)   Bbb    -0.0008    -0.419    -0.150    -0.140  0.7038  0.7103  0.0109
              Bcc     0.0016     0.864     0.308     0.288  0.6833 -0.6727 -0.2838
 
              Baa    -0.0007    -0.348    -0.124    -0.116  0.1687 -0.2438  0.9550
    34 H(1)   Bbb    -0.0006    -0.339    -0.121    -0.113  0.8734  0.4860 -0.0303
              Bcc     0.0013     0.687     0.245     0.229 -0.4568  0.8393  0.2949
 
              Baa    -0.0050    -2.664    -0.950    -0.888  0.3339  0.0523  0.9411
    35 H(1)   Bbb    -0.0046    -2.465    -0.879    -0.822  0.4292  0.8805 -0.2012
              Bcc     0.0096     5.128     1.830     1.711  0.8392 -0.4712 -0.2716
 
              Baa    -0.0014    -0.759    -0.271    -0.253  0.6248 -0.3296  0.7078
    36 H(1)   Bbb    -0.0012    -0.649    -0.232    -0.217  0.7796  0.2140 -0.5886
              Bcc     0.0026     1.409     0.503     0.470  0.0426  0.9196  0.3906
 
              Baa    -0.0043    -2.273    -0.811    -0.758 -0.1291 -0.2799  0.9513
    37 H(1)   Bbb    -0.0035    -1.852    -0.661    -0.618  0.8421 -0.5375 -0.0439
              Bcc     0.0077     4.125     1.472     1.376  0.5236  0.7954  0.3051
 
              Baa    -0.0007    -0.354    -0.126    -0.118  0.7590 -0.2200 -0.6128
    38 H(1)   Bbb    -0.0007    -0.349    -0.125    -0.116  0.0517  0.9586 -0.2802
              Bcc     0.0013     0.703     0.251     0.235  0.6491  0.1810  0.7389
 
              Baa    -0.0007    -0.355    -0.127    -0.118  0.7799 -0.1903 -0.5962
    39 H(1)   Bbb    -0.0006    -0.347    -0.124    -0.116  0.2050  0.9778 -0.0441
              Bcc     0.0013     0.702     0.250     0.234  0.5913 -0.0878  0.8016
 
              Baa    -0.0004    -0.201    -0.072    -0.067  0.6588 -0.3805 -0.6490
    40 H(1)   Bbb    -0.0004    -0.196    -0.070    -0.065  0.2600  0.9247 -0.2782
              Bcc     0.0007     0.397     0.142     0.133  0.7059  0.0146  0.7081
 
              Baa    -0.0006    -0.322    -0.115    -0.107 -0.0949  0.8527  0.5138
    41 H(1)   Bbb    -0.0006    -0.318    -0.113    -0.106 -0.5287 -0.4804  0.6998
              Bcc     0.0012     0.640     0.228     0.213  0.8435 -0.2052  0.4964
 
              Baa    -0.0006    -0.321    -0.115    -0.107 -0.3652  0.6477  0.6687
    42 H(1)   Bbb    -0.0006    -0.317    -0.113    -0.106  0.2443  0.7598 -0.6026
              Bcc     0.0012     0.638     0.228     0.213  0.8983  0.0567  0.4357
 
              Baa    -0.0037    -1.984    -0.708    -0.662  0.8296 -0.1999 -0.5213
    43 H(1)   Bbb    -0.0033    -1.786    -0.637    -0.596  0.1216  0.9760 -0.1808
              Bcc     0.0071     3.770     1.345     1.257  0.5449  0.0866  0.8340
 
              Baa    -0.0012    -0.643    -0.229    -0.214 -0.0966  0.0327  0.9948
    44 H(1)   Bbb    -0.0010    -0.515    -0.184    -0.172  0.1867  0.9823 -0.0141
              Bcc     0.0022     1.158     0.413     0.386  0.9777 -0.1844  0.1010
 
              Baa    -0.0050    -2.664    -0.950    -0.889  0.4330  0.5429  0.7196
    45 H(1)   Bbb    -0.0043    -2.277    -0.812    -0.759  0.0153  0.7938 -0.6080
              Bcc     0.0093     4.940     1.763     1.648  0.9013 -0.2743 -0.3354
 
              Baa    -0.0164     1.185     0.423     0.395 -0.3485  0.5212  0.7790
    46 O(17)  Bbb     0.0041    -0.298    -0.106    -0.099  0.9246  0.0550  0.3768
              Bcc     0.0123    -0.887    -0.316    -0.296  0.1535  0.8517 -0.5011
 
              Baa    -0.0074    -3.958    -1.412    -1.320  0.7140 -0.5889 -0.3786
    47 H(1)   Bbb    -0.0065    -3.456    -1.233    -1.153  0.4642  0.8031 -0.3736
              Bcc     0.0139     7.413     2.645     2.473  0.5241  0.0910  0.8468
 
              Baa    -0.0064    -3.410    -1.217    -1.137 -0.3205  0.5240  0.7891
    48 H(1)   Bbb    -0.0057    -3.030    -1.081    -1.011  0.4769  0.8091 -0.3435
              Bcc     0.0121     6.440     2.298     2.148  0.8184 -0.2662  0.5092
 
              Baa    -3.6164  -456.679  -162.954  -152.332  0.8135 -0.0936  0.5740
    49 Co(59) Bbb     0.6517    82.299    29.366    27.452 -0.5374  0.2566  0.8034
              Bcc     2.9647   374.380   133.588   124.880  0.2225  0.9620 -0.1584
 

 ---------------------------------------------------------------------------------

   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52472.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000119097   -0.000054560   -0.000029497
      3        6           0.000045090   -0.000456410    0.000520823
      4        6          -0.000223694    0.001056814    0.000275500
      5        7           0.000022318    0.000358803   -0.000616662
      6        6           0.000781229    0.000432917   -0.000919703
      7        7          -0.000558588   -0.002168075   -0.001317572
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000238098   -0.000025080    0.000163049
     10        6           0.000867405   -0.000063125    0.001410593
     11        6          -0.001811253   -0.000212624   -0.000461894
     12        7          -0.000842244    0.000391763   -0.001271533
     13        6          -0.000534243    0.000023881   -0.001862899
     14        7           0.002681413    0.000624720    0.002180150
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000024336    0.000125486   -0.000101712
     17        6           0.000680764    0.000220567   -0.000161718
     18        6          -0.001788567    0.000915965    0.000222472
     19        7          -0.000383602   -0.000173051    0.000416952
     20        6           0.000003521   -0.000013679    0.000263190
     21        7           0.002356224    0.000416422   -0.001895035
     22        1           0.000109461    0.000044231   -0.000029808
     23        1           0.000012734    0.000163264   -0.000019680
     24        1          -0.000009758    0.000039340   -0.000032763
     25        1           0.000023128   -0.000115867   -0.000192312
     26        1           0.000017756    0.000228113    0.000206098
     27        1           0.000201526   -0.000434045   -0.000080870
     28        1           0.000019078   -0.000252830   -0.000056115
     29        1          -0.000007076    0.000144540    0.000089831
     30        1           0.000040394   -0.000033588    0.000051379
     31        1           0.000063175   -0.000082313   -0.000060244
     32        1           0.000000216   -0.000089917   -0.000062923
     33        1           0.000006714    0.000234892   -0.000300288
     34        1           0.000310624   -0.000073817    0.000332572
     35        1           0.000225759   -0.000169869   -0.000307028
     36        1           0.000060021    0.000187658   -0.000049299
     37        1           0.000109117   -0.000089697    0.000257433
     38        1          -0.000024744    0.000005731   -0.000046441
     39        1          -0.000071782   -0.000024481   -0.000037623
     40        1          -0.000045491   -0.000027010   -0.000089681
     41        1          -0.000045876    0.000029209    0.000049324
     42        1          -0.000033285    0.000004488    0.000050083
     43        1           0.000075361   -0.000432492    0.000169390
     44        1           0.000018746   -0.000018800   -0.000009399
     45        1           0.000024353   -0.000102640    0.000079247
     46        8          -0.000433478    0.000041551    0.006276188
     47        1          -0.001339582   -0.000334625   -0.000319384
     48        1           0.008265682   -0.000750710   -0.000179182
     49       27          -0.007957954    0.000448643   -0.003023192
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008265682 RMS     0.001263380

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008740249 RMS     0.000828018
 Search for a local minimum.
 Step number   1 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00709   0.00747
     Eigenvalues ---    0.00850   0.01301   0.01306   0.01358   0.01408
     Eigenvalues ---    0.01416   0.01863   0.01872   0.01883   0.01903
     Eigenvalues ---    0.01908   0.01924   0.02008   0.02106   0.02117
     Eigenvalues ---    0.02134   0.02257   0.02263   0.02265   0.02273
     Eigenvalues ---    0.02282   0.02414   0.02512   0.02746   0.03073
     Eigenvalues ---    0.03151   0.03867   0.03947   0.04042   0.04773
     Eigenvalues ---    0.05283   0.05285   0.05324   0.05334   0.05345
     Eigenvalues ---    0.05487   0.05559   0.05563   0.05571   0.07621
     Eigenvalues ---    0.09393   0.09477   0.09582   0.11317   0.12236
     Eigenvalues ---    0.12838   0.12885   0.13013   0.14026   0.15320
     Eigenvalues ---    0.15511   0.15938   0.15988   0.15993   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.17622   0.18226   0.21585   0.22118
     Eigenvalues ---    0.22701   0.22738   0.22777   0.22921   0.23254
     Eigenvalues ---    0.23567   0.23606   0.23776   0.24737   0.24873
     Eigenvalues ---    0.24998   0.27277   0.27363   0.28361   0.31585
     Eigenvalues ---    0.31832   0.31953   0.33688   0.33690   0.33830
     Eigenvalues ---    0.33869   0.33971   0.34001   0.34011   0.34020
     Eigenvalues ---    0.34103   0.34116   0.34145   0.34203   0.34212
     Eigenvalues ---    0.34216   0.34305   0.36093   0.36165   0.36309
     Eigenvalues ---    0.36337   0.36398   0.36447   0.39353   0.39498
     Eigenvalues ---    0.40129   0.42440   0.42879   0.43116   0.45104
     Eigenvalues ---    0.45218   0.45227   0.45236   0.45349   0.45512
     Eigenvalues ---    0.50073   0.50590   0.50650   0.50815   0.51941
     Eigenvalues ---    0.52802   0.53250   0.537911000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.00946282D-03 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.02379726 RMS(Int)=  0.00067483
 Iteration  2 RMS(Cart)=  0.00074674 RMS(Int)=  0.00012257
 Iteration  3 RMS(Cart)=  0.00000208 RMS(Int)=  0.00012255
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00012255
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.98185   0.00042   0.00000   0.00000   0.00000  -7.98185
    Y1       -5.40535   0.00007   0.00000   0.00000   0.00000  -5.40535
    Z1        3.86308  -0.00010   0.00000   0.00000   0.00000   3.86308
    X8       -5.30849   0.00054   0.00000   0.00000   0.00000  -5.30849
    Y8        7.53865  -0.00011   0.00000   0.00000   0.00000   7.53865
    Z8        4.16547  -0.00014   0.00000   0.00000   0.00000   4.16547
   X15        8.29022  -0.00039   0.00000   0.00000   0.00000   8.29022
   Y15       -0.02390  -0.00001   0.00000   0.00000   0.00000  -0.02390
   Z15        5.62727  -0.00028   0.00000   0.00000   0.00000   5.62727
    R1        2.93722   0.00020   0.00000   0.00052   0.00052   2.93773
    R2        2.06967  -0.00012   0.00000  -0.00035  -0.00035   2.06932
    R3        2.07135   0.00016   0.00000   0.00047   0.00047   2.07182
    R4        2.07379  -0.00004   0.00000  -0.00011  -0.00011   2.07368
    R5        2.83920   0.00025   0.00000   0.00060   0.00060   2.83980
    R6        2.06989   0.00011   0.00000   0.00032   0.00032   2.07021
    R7        2.07618  -0.00020   0.00000  -0.00060  -0.00060   2.07559
    R8        2.61348   0.00007   0.00000   0.00044   0.00044   2.61393
    R9        2.65349   0.00012   0.00000   0.00016   0.00016   2.65365
   R10        2.66434  -0.00017   0.00000  -0.00033  -0.00033   2.66400
   R11        2.03388  -0.00026   0.00000  -0.00071  -0.00071   2.03317
   R12        2.57612   0.00021   0.00000   0.00015   0.00015   2.57627
   R13        1.91703   0.00013   0.00000   0.00028   0.00028   1.91731
   R14        2.55025  -0.00092   0.00000  -0.00174  -0.00174   2.54851
   R15        2.03464   0.00001   0.00000   0.00004   0.00004   2.03468
   R16        3.72177  -0.00007   0.00000  -0.00032  -0.00032   3.72145
   R17        2.93551   0.00012   0.00000   0.00040   0.00039   2.93591
   R18        2.07157   0.00004   0.00000   0.00011   0.00011   2.07169
   R19        2.06975  -0.00011   0.00000  -0.00033  -0.00033   2.06941
   R20        2.07328  -0.00006   0.00000  -0.00017  -0.00017   2.07311
   R21        2.84076   0.00039   0.00000   0.00141   0.00141   2.84217
   R22        2.07086   0.00006   0.00000   0.00017   0.00017   2.07102
   R23        2.07551  -0.00011   0.00000  -0.00033  -0.00033   2.07518
   R24        2.61489   0.00032   0.00000   0.00108   0.00107   2.61596
   R25        2.65180  -0.00019   0.00000  -0.00054  -0.00055   2.65125
   R26        2.65701   0.00109   0.00000   0.00273   0.00273   2.65973
   R27        2.03824  -0.00004   0.00000  -0.00010  -0.00010   2.03814
   R28        2.58362   0.00057   0.00000   0.00087   0.00088   2.58450
   R29        1.91723   0.00017   0.00000   0.00037   0.00037   1.91761
   R30        2.54443  -0.00079   0.00000  -0.00145  -0.00144   2.54298
   R31        2.03601   0.00007   0.00000   0.00020   0.00020   2.03622
   R32        3.70943   0.00066   0.00000   0.00489   0.00490   3.71433
   R33        2.91337   0.00000   0.00000   0.00005   0.00005   2.91342
   R34        2.07311   0.00002   0.00000   0.00004   0.00005   2.07316
   R35        2.07297   0.00005   0.00000   0.00015   0.00015   2.07312
   R36        2.06818  -0.00009   0.00000  -0.00027  -0.00027   2.06791
   R37        2.84676   0.00021   0.00000   0.00041   0.00041   2.84717
   R38        2.07860  -0.00004   0.00000  -0.00013  -0.00013   2.07848
   R39        2.07856  -0.00004   0.00000  -0.00011  -0.00011   2.07846
   R40        2.62298   0.00060   0.00000   0.00106   0.00106   2.62404
   R41        2.65390  -0.00009   0.00000  -0.00012  -0.00012   2.65378
   R42        2.65977   0.00009   0.00000  -0.00002  -0.00002   2.65974
   R43        2.03557  -0.00006   0.00000  -0.00016  -0.00016   2.03541
   R44        2.57392   0.00004   0.00000   0.00012   0.00012   2.57404
   R45        1.91855   0.00003   0.00000   0.00006   0.00006   1.91861
   R46        2.55495  -0.00042   0.00000  -0.00081  -0.00081   2.55413
   R47        2.03937  -0.00005   0.00000  -0.00015  -0.00015   2.03922
   R48        3.62352   0.00066   0.00000   0.00323   0.00323   3.62675
   R49        1.84656   0.00034   0.00000   0.00065   0.00065   1.84721
   R50        1.85916  -0.00712   0.00000  -0.01400  -0.01400   1.84515
   R51        3.89243  -0.00874   0.00000  -0.07028  -0.07028   3.82216
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    A2        1.93972  -0.00003   0.00000  -0.00024  -0.00024   1.93948
    A3        1.95317   0.00001   0.00000   0.00002   0.00002   1.95319
    A4        1.88577   0.00002   0.00000   0.00019   0.00019   1.88596
    A5        1.87686   0.00001   0.00000   0.00018   0.00018   1.87704
    A6        1.89015  -0.00001   0.00000  -0.00028  -0.00028   1.88987
    A7        1.96274   0.00028   0.00000   0.00093   0.00092   1.96367
    A8        1.90822  -0.00011   0.00000  -0.00036  -0.00035   1.90787
    A9        1.91728  -0.00005   0.00000  -0.00008  -0.00008   1.91720
   A10        1.89298  -0.00013   0.00000  -0.00094  -0.00094   1.89204
   A11        1.92282  -0.00006   0.00000   0.00026   0.00027   1.92309
   A12        1.85654   0.00005   0.00000   0.00012   0.00012   1.85666
   A13        2.29986  -0.00049   0.00000  -0.00131  -0.00131   2.29856
   A14        2.15370   0.00082   0.00000   0.00233   0.00232   2.15603
   A15        1.82730  -0.00033   0.00000  -0.00079  -0.00079   1.82650
   A16        1.91486  -0.00013   0.00000  -0.00082  -0.00083   1.91403
   A17        2.23160   0.00002   0.00000   0.00015   0.00015   2.23175
   A18        2.13672   0.00011   0.00000   0.00069   0.00068   2.13741
   A19        1.91207   0.00026   0.00000   0.00122   0.00121   1.91329
   A20        2.18418  -0.00016   0.00000  -0.00083  -0.00083   2.18335
   A21        2.18689  -0.00009   0.00000  -0.00040  -0.00040   2.18649
   A22        1.91082  -0.00037   0.00000  -0.00158  -0.00158   1.90924
   A23        2.17094   0.00022   0.00000   0.00103   0.00103   2.17197
   A24        2.20141   0.00015   0.00000   0.00057   0.00057   2.20198
   A25        1.85955   0.00057   0.00000   0.00192   0.00192   1.86147
   A26        2.14370   0.00015   0.00000   0.00218   0.00218   2.14589
   A27        2.25547  -0.00074   0.00000  -0.00447  -0.00447   2.25099
   A28        1.93907   0.00006   0.00000   0.00022   0.00022   1.93929
   A29        1.91547  -0.00001   0.00000   0.00012   0.00012   1.91560
   A30        1.95206  -0.00006   0.00000  -0.00045  -0.00045   1.95161
   A31        1.88646  -0.00001   0.00000   0.00011   0.00011   1.88657
   A32        1.89032  -0.00004   0.00000  -0.00061  -0.00061   1.88971
   A33        1.87825   0.00006   0.00000   0.00063   0.00063   1.87887
   A34        1.97268   0.00060   0.00000   0.00351   0.00352   1.97620
   A35        1.90203  -0.00018   0.00000  -0.00008  -0.00008   1.90195
   A36        1.91912  -0.00012   0.00000  -0.00113  -0.00113   1.91799
   A37        1.88842  -0.00016   0.00000  -0.00023  -0.00024   1.88818
   A38        1.92223  -0.00028   0.00000  -0.00217  -0.00217   1.92006
   A39        1.85526   0.00010   0.00000  -0.00007  -0.00007   1.85519
   A40        2.28522  -0.00013   0.00000   0.00055   0.00050   2.28572
   A41        2.17122   0.00030   0.00000   0.00086   0.00081   2.17202
   A42        1.82488  -0.00014   0.00000  -0.00011  -0.00023   1.82465
   A43        1.91653  -0.00024   0.00000  -0.00108  -0.00113   1.91539
   A44        2.22042   0.00049   0.00000   0.00261   0.00261   2.22303
   A45        2.14388  -0.00028   0.00000  -0.00212  -0.00210   2.14178
   A46        1.91232   0.00033   0.00000   0.00120   0.00116   1.91348
   A47        2.18414  -0.00015   0.00000  -0.00043  -0.00042   2.18373
   A48        2.18634  -0.00017   0.00000  -0.00060  -0.00059   2.18575
   A49        1.90750  -0.00011   0.00000  -0.00070  -0.00072   1.90678
   A50        2.17230   0.00004   0.00000   0.00022   0.00023   2.17252
   A51        2.20302   0.00008   0.00000   0.00051   0.00052   2.20355
   A52        1.86350   0.00017   0.00000   0.00093   0.00083   1.86434
   A53        2.09147  -0.00186   0.00000  -0.00546  -0.00552   2.08595
   A54        2.32356   0.00174   0.00000   0.00644   0.00640   2.32995
   A55        1.94837  -0.00004   0.00000  -0.00034  -0.00034   1.94803
   A56        1.94867  -0.00004   0.00000  -0.00034  -0.00034   1.94833
   A57        1.91508  -0.00004   0.00000  -0.00008  -0.00008   1.91499
   A58        1.89719   0.00002   0.00000  -0.00012  -0.00012   1.89708
   A59        1.87526   0.00006   0.00000   0.00049   0.00049   1.87575
   A60        1.87641   0.00005   0.00000   0.00046   0.00046   1.87687
   A61        1.98652   0.00049   0.00000   0.00140   0.00140   1.98792
   A62        1.90832  -0.00017   0.00000  -0.00120  -0.00120   1.90712
   A63        1.90814  -0.00017   0.00000  -0.00017  -0.00017   1.90797
   A64        1.90118  -0.00014   0.00000  -0.00056  -0.00056   1.90063
   A65        1.90097  -0.00012   0.00000   0.00035   0.00035   1.90132
   A66        1.85405   0.00009   0.00000   0.00010   0.00010   1.85415
   A67        2.32151   0.00045   0.00000   0.00084   0.00083   2.32234
   A68        2.13178  -0.00026   0.00000  -0.00036  -0.00036   2.13142
   A69        1.82989  -0.00019   0.00000  -0.00046  -0.00047   1.82942
   A70        1.90703  -0.00032   0.00000  -0.00104  -0.00105   1.90597
   A71        2.24899  -0.00002   0.00000  -0.00056  -0.00056   2.24843
   A72        2.12708   0.00034   0.00000   0.00164   0.00164   2.12871
   A73        1.91384   0.00032   0.00000   0.00127   0.00126   1.91510
   A74        2.18419  -0.00016   0.00000  -0.00061  -0.00061   2.18358
   A75        2.18515  -0.00016   0.00000  -0.00065  -0.00065   2.18450
   A76        1.90598  -0.00024   0.00000  -0.00152  -0.00153   1.90446
   A77        2.16652   0.00008   0.00000   0.00047   0.00047   2.16700
   A78        2.21067   0.00017   0.00000   0.00105   0.00105   2.21173
   A79        1.86803   0.00043   0.00000   0.00180   0.00179   1.86982
   A80        2.32464  -0.00233   0.00000  -0.01035  -0.01034   2.31430
   A81        2.09050   0.00190   0.00000   0.00855   0.00855   2.09906
   A82        1.94783   0.00037   0.00000   0.00116  -0.00002   1.94782
   A83        2.08775   0.00244   0.00000   0.01394   0.01278   2.10053
   A84        2.24655  -0.00288   0.00000  -0.01890  -0.02007   2.22648
   A85        2.07689   0.00127   0.00000   0.01603   0.01602   2.09292
   A86        1.68328   0.00032   0.00000   0.00059   0.00054   1.68382
   A87        1.67038  -0.00062   0.00000  -0.00455  -0.00450   1.66588
   A88        1.71785   0.00008   0.00000   0.00195   0.00192   1.71977
   A89        1.59529  -0.00030   0.00000  -0.00346  -0.00343   1.59186
   A90        2.76076   0.00009   0.00000   0.00019   0.00018   2.76094
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   D10       -1.77014   0.00029   0.00000   0.02155   0.02155  -1.74859
   D11        1.28652   0.00033   0.00000   0.02576   0.02575   1.31228
   D12        0.34240   0.00024   0.00000   0.02106   0.02106   0.36345
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   D15       -0.85863   0.00023   0.00000   0.02501   0.02501  -0.83362
   D16        3.05273   0.00000   0.00000   0.00010   0.00010   3.05283
   D17       -0.08496  -0.00006   0.00000  -0.00517  -0.00517  -0.09013
   D18       -0.01558  -0.00008   0.00000  -0.00365  -0.00365  -0.01923
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   D21        0.08169   0.00009   0.00000   0.00193   0.00193   0.08362
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   D37        3.04864   0.00007   0.00000  -0.00452  -0.00452   3.04412
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   D49       -3.10191   0.00001   0.00000   0.00027   0.00027  -3.10164
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   D51        1.65353  -0.00021   0.00000  -0.02461  -0.02461   1.62891
   D52       -1.41189  -0.00060   0.00000  -0.05117  -0.05117  -1.46306
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   D79        0.89145  -0.00017   0.00000  -0.00180  -0.00181   0.88964
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   D81        0.43162   0.00034   0.00000   0.02182   0.02181   0.45343
   D82       -2.36889   0.00036   0.00000   0.02242   0.02242  -2.34648
   D83       -1.06584   0.00000   0.00000  -0.00222  -0.00223  -1.06807
   D84        3.08707  -0.00003   0.00000  -0.00158  -0.00158   3.08548
   D85        1.06403   0.00006   0.00000  -0.00093  -0.00094   1.06310
   D86        1.06184  -0.00004   0.00000  -0.00286  -0.00287   1.05897
   D87       -1.06844  -0.00006   0.00000  -0.00222  -0.00222  -1.07066
   D88       -3.09147   0.00002   0.00000  -0.00158  -0.00158  -3.09305
   D89        3.14040  -0.00002   0.00000  -0.00257  -0.00256   3.13783
   D90        1.01012  -0.00005   0.00000  -0.00193  -0.00192   1.00820
   D91       -1.01292   0.00004   0.00000  -0.00128  -0.00128  -1.01419
   D92        0.03038  -0.00005   0.00000  -0.00088  -0.00088   0.02950
   D93       -3.11583   0.00004   0.00000   0.00707   0.00707  -3.10876
   D94        2.16460  -0.00004   0.00000  -0.00188  -0.00188   2.16272
   D95       -0.98162   0.00005   0.00000   0.00607   0.00607  -0.97555
   D96       -2.10345  -0.00007   0.00000  -0.00187  -0.00187  -2.10532
   D97        1.03352   0.00002   0.00000   0.00608   0.00608   1.03960
   D98       -3.14131  -0.00015   0.00000  -0.00185  -0.00184   3.14003
   D99        0.01539  -0.00013   0.00000  -0.00410  -0.00409   0.01130
   D100       0.00433  -0.00023   0.00000  -0.00881  -0.00880  -0.00447
   D101      -3.12215  -0.00021   0.00000  -0.01106  -0.01106  -3.13321
   D102       3.14065   0.00011   0.00000   0.00097   0.00097  -3.14156
   D103       0.00043   0.00001   0.00000  -0.00172  -0.00172  -0.00128
   D104      -0.00444   0.00018   0.00000   0.00698   0.00698   0.00254
   D105       3.13853   0.00008   0.00000   0.00430   0.00430  -3.14036
   D106      -0.00272   0.00019   0.00000   0.00758   0.00758   0.00486
   D107      -3.13869   0.00023   0.00000   0.00741   0.00741  -3.13128
   D108       3.12501   0.00017   0.00000   0.00962   0.00963   3.13464
   D109      -0.01096   0.00021   0.00000   0.00946   0.00946  -0.00150
   D110       0.00291  -0.00007   0.00000  -0.00249  -0.00249   0.00042
   D111      -3.13609  -0.00006   0.00000  -0.00166  -0.00166  -3.13775
   D112      -3.14006   0.00003   0.00000   0.00020   0.00020  -3.13986
   D113       0.00412   0.00004   0.00000   0.00103   0.00103   0.00516
   D114      -0.00013  -0.00008   0.00000  -0.00306  -0.00306  -0.00319
   D115       3.13674  -0.00012   0.00000  -0.00299  -0.00299   3.13375
   D116       3.13879  -0.00008   0.00000  -0.00392  -0.00392   3.13487
   D117      -0.00753  -0.00013   0.00000  -0.00385  -0.00385  -0.01138
   D118      -1.25992  -0.00094   0.00000  -0.01314  -0.01314  -1.27305
   D119       0.84595   0.00046   0.00000   0.00401   0.00401   0.84997
   D120       2.86853  -0.00009   0.00000  -0.00062  -0.00062   2.86791
   D121       1.88787  -0.00089   0.00000  -0.01329  -0.01329   1.87458
   D122      -2.28945   0.00051   0.00000   0.00386   0.00386  -2.28559
   D123      -0.26687  -0.00005   0.00000  -0.00077  -0.00077  -0.26765
   D124      -1.54026   0.00105   0.00000   0.03723   0.03729  -1.50298
   D125       2.66030  -0.00014   0.00000   0.02190   0.02193   2.68223
   D126       0.61655   0.00035   0.00000   0.02556   0.02560   0.64215
   D127       1.65483   0.00252   0.00000   0.13455   0.13451   1.78934
   D128      -0.42780   0.00133   0.00000   0.11921   0.11916  -0.30864
   D129      -2.47154   0.00182   0.00000   0.12287   0.12282  -2.34872
         Item               Value     Threshold  Converged?
 Maximum Force            0.008740     0.000450     NO 
 RMS     Force            0.000840     0.000300     NO 
 Maximum Displacement     0.152846     0.001800     NO 
 RMS     Displacement     0.023740     0.001200     NO 
 Predicted change in Energy=-1.080364D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.223813   -2.860386    2.044255
      2          6           0       -3.678737   -3.502384    0.737558
      3          6           0       -2.359523   -2.918648    0.316596
      4          6           0       -2.035470   -1.968429   -0.634928
      5          7           0       -1.141602   -3.218969    0.947781
      6          6           0       -0.144703   -2.467099    0.400538
      7          7           0       -0.657473   -1.679032   -0.566303
      8          6           0       -2.809134    3.989282    2.204274
      9          6           0       -2.639970    4.157707    0.669108
     10          6           0       -1.517887    3.332320    0.101907
     11          6           0       -1.515338    2.065204   -0.455505
     12          7           0       -0.170774    3.724183    0.092285
     13          6           0        0.595806    2.721338   -0.434163
     14          7           0       -0.197387    1.689445   -0.776104
     15          6           0        4.386995   -0.012645    2.977823
     16          6           0        4.887413   -0.442350    1.584327
     17          6           0        3.811247   -0.467039    0.530160
     18          6           0        2.458946   -0.152213    0.548274
     19          7           0        4.068470   -0.870295   -0.790194
     20          6           0        2.923885   -0.795941   -1.524893
     21          7           0        1.918755   -0.356705   -0.735223
     22          1           0       -5.193164   -3.302187    2.297781
     23          1           0       -4.363729   -1.779558    1.924937
     24          1           0       -3.551017   -3.028577    2.894679
     25          1           0       -4.400392   -3.345490   -0.071598
     26          1           0       -3.588540   -4.589508    0.865644
     27          1           0       -2.691056   -1.492197   -1.342737
     28          1           0       -1.021841   -3.899469    1.690734
     29          1           0        0.887403   -2.510338    0.704158
     30          1           0       -3.009972    2.944088    2.467113
     31          1           0       -3.652004    4.595518    2.552503
     32          1           0       -1.916010    4.315976    2.751179
     33          1           0       -3.569979    3.857499    0.173084
     34          1           0       -2.488172    5.217311    0.423939
     35          1           0       -2.355948    1.399584   -0.572005
     36          1           0        0.177998    4.622983    0.408892
     37          1           0        1.663195    2.777061   -0.570632
     38          1           0        3.977373    1.004987    2.964014
     39          1           0        3.618443   -0.695895    3.359932
     40          1           0        5.219315   -0.022186    3.688195
     41          1           0        5.340975   -1.441944    1.653854
     42          1           0        5.689146    0.237229    1.260113
     43          1           0        1.860032    0.206448    1.368516
     44          1           0        4.971635   -1.170631   -1.143591
     45          1           0        2.856787   -1.055979   -2.570050
     46          8           0       -1.290006    0.076543   -2.856114
     47          1           0       -1.244574   -0.434493   -3.688154
     48          1           0       -2.016869    0.728264   -2.873775
     49         27           0        0.155384   -0.121022   -1.455144
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554582   0.000000
     3  C    2.542396   1.502759   0.000000
     4  C    3.572458   2.633831   1.383230   0.000000
     5  N    3.291027   2.561556   1.404250   2.206314   0.000000
     6  C    4.415384   3.697945   2.261939   2.212660   1.363302
     7  N    4.574865   3.762008   2.283229   1.409729   2.213196
     8  C    6.996061   7.683262   7.175303   6.644844   7.504553
     9  C    7.324836   7.730506   7.090679   6.292494   7.532471
    10  C    7.031669   7.196284   6.311026   5.376687   6.616380
    11  C    6.151916   6.091119   5.113470   4.070986   5.480089
    12  N    7.974576   8.058874   6.997724   6.034216   7.062700
    13  C    7.779905   7.640639   6.411478   5.381248   6.341577
    14  N    6.698320   6.431645   5.206088   4.096160   5.287329
    15  C    9.117412   9.069350   7.812969   7.623984   6.705742
    16  C    9.437843   9.135631   7.762556   7.428346   6.668121
    17  C    8.519554   8.084319   6.643373   6.147822   5.681395
    18  C    7.364199   6.995044   5.560978   4.989829   4.746425
    19  N    8.986463   8.323529   6.836653   6.203877   5.973414
    20  C    8.251687   7.485863   5.984260   5.173198   5.339791
    21  N    7.192014   6.587587   5.096424   4.271254   4.515623
    22  H    1.095037   2.183544   3.478753   4.511178   4.271367
    23  H    1.096359   2.201639   2.810895   3.465454   3.661808
    24  H    1.097344   2.212233   2.842227   3.984837   3.103536
    25  H    2.177922   1.095507   2.120858   2.794010   3.416849
    26  H    2.186905   1.098353   2.145626   3.396145   2.805821
    27  H    3.961440   3.056795   2.213157   1.075910   3.260218
    28  H    3.384863   2.850495   2.153986   3.188271   1.014595
    29  H    5.295557   4.672784   3.295368   3.260369   2.162955
    30  H    5.945094   6.707877   6.278494   5.891107   6.616831
    31  H    7.495051   8.298841   7.945595   7.473841   8.363221
    32  H    7.571385   8.263693   7.646155   7.139589   7.786356
    33  H    7.004196   7.382299   6.884909   6.078572   7.521540
    34  H    8.419446   8.806184   8.137684   7.277431   8.559117
    35  H    5.336767   5.243474   4.408714   3.383811   5.011529
    36  H    8.834658   9.000224   7.957621   7.031054   7.970443
    37  H    8.560100   8.347397   7.029263   6.016971   6.791528
    38  H    9.112986   9.159123   7.909487   7.612350   6.936203
    39  H    8.241177   8.246336   7.066724   7.038820   5.902745
    40  H    9.996529   9.999669   8.786123   8.666555   7.628274
    41  H    9.677270   9.297323   7.954029   7.741295   6.758710
    42  H   10.415223  10.100248   8.696600   8.253836   7.661722
    43  H    6.846551   6.695634   5.355129   4.890687   4.573872
    44  H    9.877950   9.154493   7.676821   7.070696   6.777994
    45  H    8.641909   7.722580   6.245971   5.339611   5.748111
    46  O    6.422335   5.606178   4.492341   3.109870   5.035081
    47  H    6.900822   5.909657   4.842744   3.507231   5.408864
    48  H    6.475804   5.805335   4.857556   3.504987   5.563365
    49  Co   6.239173   5.562557   4.158188   2.980857   4.129588
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348615   0.000000
     8  C    7.213703   6.665998   0.000000
     9  C    7.084246   6.286817   1.553615   0.000000
    10  C    5.967250   5.128398   2.553208   1.504012   0.000000
    11  C    4.811779   3.842852   3.528514   2.628331   1.384304
    12  N    6.199006   5.464920   3.389944   2.572469   1.402983
    13  C    5.307067   4.577273   4.490284   3.708182   2.264590
    14  N    4.320199   3.406220   4.581826   3.761272   2.283344
    15  C    5.762208   6.386261   8.270313   8.491186   7.370707
    16  C    5.551861   6.074566   8.902838   8.869027   7.581132
    17  C    4.434703   4.758216   8.154196   7.938878   6.558826
    18  C    3.487050   3.644932   6.902679   6.677496   5.306262
    19  N    4.660306   4.799867   8.937772   8.509615   7.047354
    20  C    3.989522   3.811151   8.347009   7.765872   6.278404
    21  N    3.162527   2.900696   7.062661   6.567651   5.110792
    22  H    5.457459   5.604472   7.671887   8.051174   7.895962
    23  H    4.538357   4.466846   5.981162   6.308690   6.128095
    24  H    4.258987   4.708743   7.090655   7.577985   7.238384
    25  H    4.370969   4.126895   7.842868   7.742461   7.275444
    26  H    4.071972   4.371784   8.717513   8.800692   8.223518
    27  H    3.236256   2.184769   6.530072   5.997628   5.171004
    28  H    2.117938   3.187055   8.104970   8.281314   7.420863
    29  H    1.076707   2.166052   7.626257   7.543634   6.347029
    30  H    6.462310   6.009085   1.096289   2.200589   2.823339
    31  H    8.173902   7.619984   1.095087   2.182445   3.486481
    32  H    7.394129   6.966328   1.097044   2.210019   2.853896
    33  H    7.196165   6.299410   2.173013   1.095939   2.119425
    34  H    8.033838   7.203581   2.186473   1.098139   2.144376
    35  H    4.559241   3.516067   3.823564   3.037808   2.211780
    36  H    7.097427   6.431517   3.542307   2.867951   2.153155
    37  H    5.631420   5.024170   5.401048   4.686189   3.298470
    38  H    5.968107   6.414740   7.452510   7.680851   6.618612
    39  H    5.104552   5.887728   8.037423   8.364551   7.295418
    40  H    6.749740   7.441944   9.096697   9.399721   8.336910
    41  H    5.719651   6.400522   9.809457   9.799045   8.499771
    42  H    6.487377   6.876586   9.337565   9.224620   7.928579
    43  H    3.479052   3.692749   6.067078   6.029232   4.773438
    44  H    5.499280   5.681425   9.918330   9.466446   7.996357
    45  H    4.452482   4.093070   8.963899   8.239478   6.747910
    46  O    4.288078   2.953875   6.574557   5.559271   4.404759
    47  H    4.696659   3.411674   7.532486   6.482374   5.350527
    48  H    4.943326   3.601036   6.086749   4.970047   3.985571
    49  Co   3.006274   1.969307   6.250944   5.534797   4.141233
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204572   0.000000
    13  C    2.210858   1.367659   0.000000
    14  N    1.407471   2.212457   1.345690   0.000000
    15  C    7.137418   6.562276   5.787005   6.164871   0.000000
    16  C    7.172444   6.720970   5.700975   5.997614   1.541718
    17  C    5.979657   5.797807   4.629765   4.735599   2.555193
    18  C    4.660412   4.706357   3.562831   3.493105   3.104764
    19  N    6.317284   6.313413   5.008591   4.974937   3.877496
    20  C    5.388548   5.711716   4.356707   4.059577   4.798823
    21  N    4.211517   4.658814   3.363804   2.943885   4.471834
    22  H    7.065117   8.913949   8.789684   7.702139  10.151995
    23  H    5.344345   7.157558   7.100732   6.057062   8.989200
    24  H    6.427622   8.054763   7.831912   6.854284   8.492043
    25  H    6.143821   8.239952   7.867646   6.596374   9.880537
    26  H    7.094279   9.022010   8.523304   7.322602   9.434942
    27  H    3.850272   5.968393   5.420594   4.081948   8.423486
    28  H    6.358239   7.835778   7.139121   6.164493   6.783768
    29  H    5.296561   6.353217   5.362017   4.583243   4.863658
    30  H    3.398244   3.782776   4.633428   4.472496   7.982369
    31  H    4.473918   4.350961   5.520563   5.608856   9.275860
    32  H    3.938189   3.235086   4.358726   4.721657   7.649588
    33  H    2.798034   3.402778   4.360433   4.120169   9.282134
    34  H    3.414031   2.776645   4.059204   4.374201   9.007924
    35  H    1.078540   3.258838   3.237110   2.187478   7.750029
    36  H    3.186974   1.014753   2.121688   3.186028   6.767874
    37  H    3.259305   2.167935   1.077520   2.164923   5.271915
    38  H    6.556451   5.731316   5.092000   5.646732   1.097067
    39  H    6.966845   6.676284   5.933715   6.112053   1.097046
    40  H    8.178202   7.484578   6.774776   7.224978   1.094292
    41  H    7.984892   7.714061   6.649011   6.810560   2.169301
    42  H    7.628200   6.918189   5.914684   6.395810   2.169922
    43  H    4.263232   4.257628   3.342543   3.321392   3.003900
    44  H    7.281820   7.206314   5.899033   5.918942   4.320739
    45  H    5.773089   6.253327   4.893073   4.481470   5.848844
    46  O    3.125455   4.821931   4.051799   2.849862   8.140708
    47  H    4.095341   5.721831   4.892313   3.753365   8.736577
    48  H    2.808376   4.602294   4.092691   2.938471   8.706298
    49  Co   2.927486   4.157706   3.052111   1.965536   6.129394
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506655   0.000000
    18  C    2.656132   1.388583   0.000000
    19  N    2.547971   1.404319   2.213076   0.000000
    20  C    3.694282   2.262484   2.220040   1.362126   0.000000
    21  N    3.768366   2.279232   1.407476   2.210898   1.351589
    22  H   10.502653   9.604269   8.458008  10.061191   9.315610
    23  H    9.353490   8.396329   7.147891   8.905092   8.122693
    24  H    8.922594   8.145880   7.063904   8.734589   8.151174
    25  H    9.870848   8.722306   7.591560   8.852378   7.890330
    26  H    9.463467   8.477273   7.507490   8.672033   7.906801
    27  H    8.191646   6.843876   5.647477   6.810525   5.660876
    28  H    6.847063   6.040468   5.240518   6.422006   5.961619
    29  H    4.588175   3.571304   2.838098   3.878403   3.472043
    30  H    8.638053   7.868711   6.571003   8.675477   8.070600
    31  H    9.961883   9.242266   7.993847  10.032669   9.430552
    32  H    8.383899   7.785347   6.630063   8.674833   8.236569
    33  H    9.592069   8.562221   7.250275   9.034702   8.167491
    34  H    9.368965   8.485623   7.302138   9.028988   8.321509
    35  H    7.778738   6.537075   5.181342   6.817119   5.796979
    36  H    7.015542   6.254880   5.293831   6.837374   6.375277
    37  H    5.040242   4.043521   3.235092   4.374559   3.907211
    38  H    2.196927   2.849228   3.079047   4.197505   4.950097
    39  H    2.197122   2.845551   3.089570   4.178096   4.934971
    40  H    2.170935   3.486221   4.182780   4.701032   5.748390
    41  H    1.099882   2.133821   3.345415   2.814146   4.045253
    42  H    1.099872   2.134322   3.330552   2.838478   4.058370
    43  H    3.103635   2.227929   1.077095   3.270566   3.241664
    44  H    2.824717   2.154758   3.195808   1.015282   2.116380
    45  H    4.664636   3.296839   3.270935   2.161144   1.079108
    46  O    7.625436   6.146960   5.069204   5.820464   4.504471
    47  H    8.087050   6.584570   5.634098   6.067663   4.710243
    48  H    8.301453   6.854375   5.702506   6.627824   5.343569
    49  Co   5.633270   4.174505   3.053040   4.039283   2.850435
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.273716   0.000000
    23  H    6.969259   1.773521   0.000000
    24  H    7.087559   1.768558   1.777906   0.000000
    25  H    7.021742   2.498864   2.537645   3.101722   0.000000
    26  H    7.128092   2.506597   3.101425   2.560253   1.756447
    27  H    4.786310   4.773885   3.682133   4.588648   2.823530
    28  H    5.204186   4.257369   3.964479   2.933371   3.850626
    29  H    2.788125   6.335611   5.440472   4.976598   5.409257
    30  H    6.741108   6.618984   4.943627   6.012343   6.923664
    31  H    8.146595   8.050702   6.445307   7.632438   8.396762
    32  H    6.978135   8.305523   6.620388   7.525709   8.534535
    33  H    6.979308   7.642654   5.956126   7.404423   7.254826
    34  H    7.199605   9.132913   7.397762   8.673457   8.787702
    35  H    4.624314   6.196137   4.513629   5.749321   5.190943
    36  H    5.397826   9.758361   7.994887   8.867416   9.202668
    37  H    3.148475   9.601808   7.957038   8.538256   8.631440
    38  H    4.447074  10.153540   8.854793   8.541142   9.916075
    39  H    4.446829   9.250154   8.182212   7.553742   9.115781
    40  H    5.529216  11.005062   9.901119   9.305201  10.849846
    41  H    4.312426  10.716493   9.714357   9.117267  10.074468
    42  H    4.306968  11.490383  10.274713   9.935689  10.789259
    43  H    2.178603   7.932316   6.556601   6.486448   7.340511
    44  H    3.185799  10.941193   9.845592   9.612241   9.680603
    45  H    2.176115   9.671760   8.536060   8.649529   8.009418
    46  O    3.870663   7.294730   5.979241   6.915602   5.397994
    47  H    4.328106   7.723112   6.560878   7.441952   5.613606
    48  H    4.608654   7.285491   5.901234   7.052838   5.488975
    49  Co   1.919195   7.267133   5.882012   6.411883   5.750347
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.908422   0.000000
    28  H    2.782961   4.217012   0.000000
    29  H    4.937925   4.246382   2.558951   0.000000
    30  H    7.723633   5.856388   7.168662   6.931689   0.000000
    31  H    9.338855   7.290857   8.934496   8.632253   1.773899
    32  H    9.255281   7.148126   8.331724   7.658197   1.777504
    33  H    8.475370   5.629339   8.304627   7.790997   2.531895
    34  H    9.878239   6.941167   9.320439   8.437392   3.100706
    35  H    6.281348   3.011431   5.914372   5.237882   3.471236
    36  H    9.963204   6.978187   8.701433   7.174587   4.149472
    37  H    9.160238   6.146723   7.543160   5.493954   5.576225
    38  H    9.640777   8.321777   7.118081   5.197342   7.268426
    39  H    8.562844   7.909422   5.880590   4.219469   7.614623
    40  H   10.315306   9.489213   7.614145   5.819006   8.832383
    41  H    9.500772   8.572957   6.821012   4.677359   9.467680
    42  H   10.465585   8.943910   7.895255   5.560121   9.190136
    43  H    7.276057   5.563154   5.026686   2.961132   5.693727
    44  H    9.434105   7.672020   7.169498   4.678668   9.678540
    45  H    8.113696   5.698696   6.425222   4.088284   8.705883
    46  O    6.395840   2.591176   6.046025   4.910051   6.286322
    47  H    6.595105   2.951615   6.402196   5.305362   7.240080
    48  H    6.688206   2.780117   6.575769   5.632490   5.866960
    49  Co   6.274583   3.161483   5.055598   3.302615   5.899023
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769545   0.000000
    33  H    2.492596   3.097158   0.000000
    34  H    2.504380   2.560433   1.755655   0.000000
    35  H    4.653634   4.443246   2.840841   3.947712   0.000000
    36  H    4.389162   3.156807   3.832611   2.731651   4.215845
    37  H    6.427449   5.119902   5.395050   4.917096   4.248642
    38  H    8.442076   6.763129   8.537485   8.123973   7.264303
    39  H    9.028310   7.491301   9.086407   8.993153   7.452819
    40  H   10.065450   8.403006  10.230330   9.874869   8.806551
    41  H   10.868863   9.328536  10.472911  10.351517   8.501255
    42  H   10.388553   8.757731  10.000969   9.610876   8.332543
    43  H    7.144809   5.749649   6.651635   6.701332   4.792044
    44  H   11.012572   9.628693   9.998745   9.945435   7.786282
    45  H   10.027179   8.941642   8.542269   8.768507   6.098736
    46  O    7.433257   7.057365   5.354432   6.214648   2.846721
    47  H    8.369142   8.030118   6.223975   7.099207   3.782774
    48  H    6.861037   6.672477   4.635474   5.590044   2.421527
    49  Co   7.266580   6.455290   5.688417   6.246370   3.065773
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563728   0.000000
    38  H    5.835563   4.581418   0.000000
    39  H    6.988259   5.597656   1.782857   0.000000
    40  H    7.599099   6.214450   1.766901   1.767606   0.000000
    41  H    8.061612   6.022824   3.092474   2.536614   2.483759
    42  H    7.094517   5.100065   2.534343   3.093182   2.486689
    43  H    4.822437   3.226003   2.768828   2.805703   4.088761
    44  H    7.678224   5.182503   4.753345   4.726333   4.972568
    45  H    6.949864   4.484922   6.010753   5.989530   6.768744
    46  O    5.786659   4.608430   7.904504   7.957937   9.230872
    47  H    6.662399   5.337428   8.578588   8.566959   9.816434
    48  H    5.546367   4.800511   8.371815   8.523149   9.797193
    49  Co   5.097129   3.384485   5.950164   5.958876   7.218525
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759510   0.000000
    43  H    3.862068   3.830772   0.000000
    44  H    2.834734   2.876575   4.229551   0.000000
    45  H    4.915437   4.936071   4.254356   2.553530   0.000000
    46  O    8.161833   8.104179   5.271349   6.610320   4.308170
    47  H    8.539406   8.544766   5.968191   6.757067   4.296226
    48  H    8.907698   8.758585   5.770588   7.445705   5.198874
    49  Co   6.188784   6.174422   3.314531   4.939131   3.068344
                   46         47         48         49
    46  O    0.000000
    47  H    0.977503   0.000000
    48  H    0.976412   1.616062   0.000000
    49  Co   2.022598   2.654144   2.729924   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.230971   -2.859623    2.034013
      2          6           0       -3.684765   -3.499572    0.726783
      3          6           0       -2.364775   -2.915775    0.308342
      4          6           0       -2.039162   -1.964028   -0.641120
      5          7           0       -1.147720   -3.217859    0.940354
      6          6           0       -0.149817   -2.465535    0.395571
      7          7           0       -0.661092   -1.675475   -0.570434
      8          6           0       -2.812906    3.989007    2.207851
      9          6           0       -2.641932    4.160085    0.673179
     10          6           0       -1.519644    3.335126    0.105761
     11          6           0       -1.517130    2.069006   -0.453910
     12          7           0       -0.172318    3.726300    0.098349
     13          6           0        0.594330    2.723996   -0.429031
     14          7           0       -0.199016    1.693131   -0.773702
     15          6           0        4.380267   -0.018056    2.982312
     16          6           0        4.882023   -0.445533    1.588612
     17          6           0        3.807027   -0.467777    0.533197
     18          6           0        2.454870   -0.152277    0.550359
     19          7           0        4.065520   -0.868810   -0.787585
     20          6           0        2.921798   -0.792546   -1.523433
     21          7           0        1.916012   -0.354195   -0.734106
     22          1           0       -5.200836   -3.301369    2.285663
     23          1           0       -4.370190   -1.778511    1.916469
     24          1           0       -3.559216   -3.029684    2.884888
     25          1           0       -4.405431   -3.340856   -0.082900
     26          1           0       -3.595278   -4.586969    0.853028
     27          1           0       -2.693705   -1.486190   -1.348811
     28          1           0       -1.029146   -3.899747    1.682224
     29          1           0        0.881926   -2.509855    0.700270
     30          1           0       -3.014582    2.943451    2.468597
     31          1           0       -3.655849    4.595062    2.556218
     32          1           0       -1.920225    4.314257    2.756338
     33          1           0       -3.571541    3.861249    0.175578
     34          1           0       -2.489308    5.220045    0.430072
     35          1           0       -2.357956    1.404034   -0.572540
     36          1           0        0.176568    4.624352    0.416950
     37          1           0        1.661900    2.779406   -0.564205
     38          1           0        3.971191    0.999813    2.969861
     39          1           0        3.610931   -0.701585    3.362339
     40          1           0        5.211785   -0.029300    3.693598
     41          1           0        5.334986   -1.445487    1.656861
     42          1           0        5.684473    0.234204    1.266510
     43          1           0        1.855224    0.205231    1.370569
     44          1           0        4.968924   -1.168987   -1.140507
     45          1           0        2.855737   -1.050682   -2.569127
     46          8           0       -1.290143    0.084516   -2.857813
     47          1           0       -1.244043   -0.425056   -3.690713
     48          1           0       -2.016646    0.736648   -2.875124
     49         27           0        0.153573   -0.116305   -1.455579
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2015257      0.1705140      0.1250237
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2193.6985555473 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13251 LenP2D=   52465.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.59D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000635    0.000351    0.000967 Ang=  -0.14 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.8293 S= 0.5389
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 >>>>>>>>>> Convergence criterion not met.
 SCF Done:  E(UB3LYP) =  -1135.52594982     A.U. after  129 cycles
            NFock=128  Conv=0.15D-04     -V/T= 2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.8447 S= 0.5463
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.8447,   after     0.7503
 Convergence failure -- run terminated.
 Error termination via Lnk1e in /home/long/gaussian/g09/l502.exe at Tue Apr 28 16:48:49 2020.
 Job cpu time:       0 days  1 hours 39 minutes 31.4 seconds.
 File lengths (MBytes):  RWF=     83 Int=      0 D2E=      0 Chk=      9 Scr=      1
